1-[[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;1-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1,3-oxazol-2-yl)phenoxy]ethyl]-3-methoxypropanamide;N-(3-fluorophenyl)-6-(5-methyl-1H-imidazol-2-yl)-7-piperidin-4-yloxyquinazolin-2-amine

C98H97BrFN23O7 — CID 159152149

IUPAC1-[[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;1-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1,3-oxazol-2-yl)phenoxy]ethyl]-3-methoxypropanamide;N-(3-fluorophenyl)-6-(5-methyl-1H-imidazol-2-yl)-7-piperidin-4-yloxyquinazolin-2-amine
SMILESC#Cc1ccc2nc(Nc3cc(CN4CCCC(O)C4)cc(-c4cnn(C)c4)c3)ncc2c1.C#Cc1ccc2nc(Nc3cc(OCCNC(=O)CCOC)cc(-c4ncco4)c3)ncc2c1.Cc1cnc(-c2cc3cnc(Nc4cccc(F)c4)nc3cc2OC2CCNCC2)[nH]1.Cn1cc(-c2cc(CN3CCCC(O)C3)cc(Nc3ncc4cc(Br)ccc4n3)c2)cn1
InChIInChI=1S/C26H26N6O.C25H23N5O4.C24H25BrN6O.C23H23FN6O/c1-3-18-6-7-25-21(9-18)13-27-26(30-25)29-23-11-19(15-32-8-4-5-24(33)17-32)10-20(12-23)22-14-28-31(2)16-22;1-3-17-4-5-22-19(12-17)16-28-25(30-22)29-20-13-18(24-27-8-11-34-24)14-21(15-20)33-10-7-26-23(31)6-9-32-2;1-30-14-19(12-27-30)17-7-16(13-31-6-2-3-22(32)15-31)8-21(10-17)28-24-26-11-18-9-20(25)4-5-23(18)29-24;1-14-12-26-22(28-14)19-9-15-13-27-23(29-17-4-2-3-16(24)10-17)30-20(15)11-21(19)31-18-5-7-25-8-6-18/h1,6-7,9-14,16,24,33H,4-5,8,15,17H2,2H3,(H,27,29,30);1,4-5,8,11-16H,6-7,9-10H2,2H3,(H,26,31)(H,28,29,30);4-5,7-12,14,22,32H,2-3,6,13,15H2,1H3,(H,26,28,29);2-4,9-13,18,25H,5-8H2,1H3,(H,26,28)(H,27,29,30)
InChIKeyKJKWPDRSVTYFFF-UHFFFAOYSA-N
MW1807.91 g/mol
LogP16.09
Rot. Bonds25

About 1-[[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;1-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1,3-oxazol-2-yl)phenoxy]ethyl]-3-methoxypropanamide;N-(3-fluorophenyl)-6-(5-methyl-1H-imidazol-2-yl)-7-piperidin-4-yloxyquinazolin-2-amine

1-[[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;1-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1,3-oxazol-2-yl)phenoxy]ethyl]-3-methoxypropanamide;N-(3-fluorophenyl)-6-(5-methyl-1H-imidazol-2-yl)-7-piperidin-4-yloxyquinazolin-2-amine (PubChem CID 159152149) has the molecular formula C98H97BrFN23O7 and a molecular weight of 1807.91 g/mol. Its IUPAC name is 1-[[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;1-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1,3-oxazol-2-yl)phenoxy]ethyl]-3-methoxypropanamide;N-(3-fluorophenyl)-6-(5-methyl-1H-imidazol-2-yl)-7-piperidin-4-yloxyquinazolin-2-amine.

Molecular Properties

Compound Name1-[[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;1-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1,3-oxazol-2-yl)phenoxy]ethyl]-3-methoxypropanamide;N-(3-fluorophenyl)-6-(5-methyl-1H-imidazol-2-yl)-7-piperidin-4-yloxyquinazolin-2-amine
PubChem CID159152149
Molecular FormulaC98H97BrFN23O7
Molecular Weight1807.91 g/mol
Exact Mass1805.71
IUPAC Name1-[[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;1-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1,3-oxazol-2-yl)phenoxy]ethyl]-3-methoxypropanamide;N-(3-fluorophenyl)-6-(5-methyl-1H-imidazol-2-yl)-7-piperidin-4-yloxyquinazolin-2-amine
SMILESC#Cc1ccc2nc(Nc3cc(CN4CCCC(O)C4)cc(-c4cnn(C)c4)c3)ncc2c1.C#Cc1ccc2nc(Nc3cc(OCCNC(=O)CCOC)cc(-c4ncco4)c3)ncc2c1.Cc1cnc(-c2cc3cnc(Nc4cccc(F)c4)nc3cc2OC2CCNCC2)[nH]1.Cn1cc(-c2cc(CN3CCCC(O)C3)cc(Nc3ncc4cc(Br)ccc4n3)c2)cn1
InChIInChI=1S/C26H26N6O.C25H23N5O4.C24H25BrN6O.C23H23FN6O/c1-3-18-6-7-25-21(9-18)13-27-26(30-25)29-23-11-19(15-32-8-4-5-24(33)17-32)10-20(12-23)22-14-28-31(2)16-22;1-3-17-4-5-22-19(12-17)16-28-25(30-22)29-20-13-18(24-27-8-11-34-24)14-21(15-20)33-10-7-26-23(31)6-9-32-2;1-30-14-19(12-27-30)17-7-16(13-31-6-2-3-22(32)15-31)8-21(10-17)28-24-26-11-18-9-20(25)4-5-23(18)29-24;1-14-12-26-22(28-14)19-9-15-13-27-23(29-17-4-2-3-16(24)10-17)30-20(15)11-21(19)31-18-5-7-25-8-6-18/h1,6-7,9-14,16,24,33H,4-5,8,15,17H2,2H3,(H,27,29,30);1,4-5,8,11-16H,6-7,9-10H2,2H3,(H,26,31)(H,28,29,30);4-5,7-12,14,22,32H,2-3,6,13,15H2,1H3,(H,26,28,29);2-4,9-13,18,25H,5-8H2,1H3,(H,26,28)(H,27,29,30)
InChIKeyKJKWPDRSVTYFFF-UHFFFAOYSA-N
XLogP16.09
TPSA357.35 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds25
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001807.91
LogP ≤ 516.09
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;1-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1,3-oxazol-2-yl)phenoxy]ethyl]-3-methoxypropanamide;N-(3-fluorophenyl)-6-(5-methyl-1H-imidazol-2-yl)-7-piperidin-4-yloxyquinazolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;1-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1,3-oxazol-2-yl)phenoxy]ethyl]-3-methoxypropanamide;N-(3-fluorophenyl)-6-(5-methyl-1H-imidazol-2-yl)-7-piperidin-4-yloxyquinazolin-2-amine?
The IUPAC name of 1-[[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;1-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1,3-oxazol-2-yl)phenoxy]ethyl]-3-methoxypropanamide;N-(3-fluorophenyl)-6-(5-methyl-1H-imidazol-2-yl)-7-piperidin-4-yloxyquinazolin-2-amine (CID 159152149) is 1-[[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;1-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1,3-oxazol-2-yl)phenoxy]ethyl]-3-methoxypropanamide;N-(3-fluorophenyl)-6-(5-methyl-1H-imidazol-2-yl)-7-piperidin-4-yloxyquinazolin-2-amine.
What is the SMILES notation for 1-[[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;1-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1,3-oxazol-2-yl)phenoxy]ethyl]-3-methoxypropanamide;N-(3-fluorophenyl)-6-(5-methyl-1H-imidazol-2-yl)-7-piperidin-4-yloxyquinazolin-2-amine?
The canonical SMILES for 1-[[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;1-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1,3-oxazol-2-yl)phenoxy]ethyl]-3-methoxypropanamide;N-(3-fluorophenyl)-6-(5-methyl-1H-imidazol-2-yl)-7-piperidin-4-yloxyquinazolin-2-amine is C#Cc1ccc2nc(Nc3cc(CN4CCCC(O)C4)cc(-c4cnn(C)c4)c3)ncc2c1.C#Cc1ccc2nc(Nc3cc(OCCNC(=O)CCOC)cc(-c4ncco4)c3)ncc2c1.Cc1cnc(-c2cc3cnc(Nc4cccc(F)c4)nc3cc2OC2CCNCC2)[nH]1.Cn1cc(-c2cc(CN3CCCC(O)C3)cc(Nc3ncc4cc(Br)ccc4n3)c2)cn1.
What is the InChIKey of 1-[[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;1-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1,3-oxazol-2-yl)phenoxy]ethyl]-3-methoxypropanamide;N-(3-fluorophenyl)-6-(5-methyl-1H-imidazol-2-yl)-7-piperidin-4-yloxyquinazolin-2-amine?
The InChIKey is KJKWPDRSVTYFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O.C25H23N5O4.C24H25BrN6O.C23H23FN6O/c1-3-18-6-7-25-21(9-18)13-27-26(30-25)29-23-11-19(15-32-8-4-5-24(33)17-32)10-20(12-23)22-14-28-31(2)16-22;1-3-17-4-5-22-19(12-17)16-28-25(30-22)29-20-13-18(24-27-8-11-34-24)14-21(15-20)33-10-7-26-23(31)6-9-32-2;1-30-14-19(12-27-30)17-7-16(13-31-6-2-3-22(32)15-31)8-21(10-17)28-24-26-11-18-9-20(25)4-5-23(18)29-24;1-14-12-26-22(28-14)19-9-15-13-27-23(29-17-4-2-3-16(24)10-17)30-20(15)11-21(19)31-18-5-7-25-8-6-18/h1,6-7,9-14,16,24,33H,4-5,8,15,17H2,2H3,(H,27,29,30);1,4-5,8,11-16H,6-7,9-10H2,2H3,(H,26,31)(H,28,29,30);4-5,7-12,14,22,32H,2-3,6,13,15H2,1H3,(H,26,28,29);2-4,9-13,18,25H,5-8H2,1H3,(H,26,28)(H,27,29,30).
What are the key properties of 1-[[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;1-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1,3-oxazol-2-yl)phenoxy]ethyl]-3-methoxypropanamide;N-(3-fluorophenyl)-6-(5-methyl-1H-imidazol-2-yl)-7-piperidin-4-yloxyquinazolin-2-amine?
1-[[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;1-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1,3-oxazol-2-yl)phenoxy]ethyl]-3-methoxypropanamide;N-(3-fluorophenyl)-6-(5-methyl-1H-imidazol-2-yl)-7-piperidin-4-yloxyquinazolin-2-amine has a molecular weight of 1807.91 g/mol, XLogP of 16.09, 25 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;1-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-ol;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1,3-oxazol-2-yl)phenoxy]ethyl]-3-methoxypropanamide;N-(3-fluorophenyl)-6-(5-methyl-1H-imidazol-2-yl)-7-piperidin-4-yloxyquinazolin-2-amine is sourced from PubChem (CID 159152149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).