6-bromo-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;[3-[[6-(1-methylpyrazol-4-yl)-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;morpholin-4-yl-[3-[[7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]methanone

C103H95BrF2N28O6 — CID 158513508

About 6-bromo-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;[3-[[6-(1-methylpyrazol-4-yl)-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;morpholin-4-yl-[3-[[7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]methanone

6-bromo-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;[3-[[6-(1-methylpyrazol-4-yl)-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;morpholin-4-yl-[3-[[7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]methanone (PubChem CID 158513508) has the molecular formula C103H95BrF2N28O6 and a molecular weight of 1938.98 g/mol. Its IUPAC name is 6-bromo-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;[3-[[6-(1-methylpyrazol-4-yl)-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;morpholin-4-yl-[3-[[7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]methanone.

Molecular Properties

• Compound Name: 6-bromo-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;[3-[[6-(1-methylpyrazol-4-yl)-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;morpholin-4-yl-[3-[[7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]methanone
• PubChem CID: 158513508
• Molecular Formula: C103H95BrF2N28O6
• Molecular Weight: 1938.98 g/mol
• Exact Mass: 1936.71
• IUPAC Name: 6-bromo-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;[3-[[6-(1-methylpyrazol-4-yl)-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;morpholin-4-yl-[3-[[7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]methanone
• SMILES: C#Cc1ccc2nc(Nc3cc(CN4CC[C@H](F)C4)cc(-c4cnn(C)c4)c3)ncc2c1.Cn1cc(-c2cc(CN3CC[C@H](F)C3)cc(Nc3ncc4cc(Br)ccc4n3)c2)cn1.Cn1cc(-c2cc3cnc(Nc4cccc(C(=O)N5CCOCC5)c4)nc3cc2OCc2cnccn2)cn1.O=C(c1cccc(Nc2ncc3cc(-c4cn[nH]c4)c(OCc4cnccn4)cc3n2)c1)N1CCOCC1
• InChI: InChI=1S/C28H26N8O3.C27H24N8O3.C25H23FN6.C23H22BrFN6/c1-35-17-21(15-32-35)24-12-20-14-31-28(34-25(20)13-26(24)39-18-23-16-29-5-6-30-23)33-22-4-2-3-19(11-22)27(37)36-7-9-38-10-8-36;36-26(35-6-8-37-9-7-35)18-2-1-3-21(10-18)33-27-30-13-19-11-23(20-14-31-32-15-20)25(12-24(19)34-27)38-17-22-16-28-4-5-29-22;1-3-17-4-5-24-20(8-17)12-27-25(30-24)29-23-10-18(14-32-7-6-22(26)16-32)9-19(11-23)21-13-28-31(2)15-21;1-30-13-18(11-27-30)16-6-15(12-31-5-4-20(25)14-31)7-21(9-16)28-23-26-10-17-8-19(24)2-3-22(17)29-23/h2-6,11-17H,7-10,18H2,1H3,(H,31,33,34);1-5,10-16H,6-9,17H2,(H,31,32)(H,30,33,34);1,4-5,8-13,15,22H,6-7,14,16H2,2H3,(H,27,29,30);2-3,6-11,13,20H,4-5,12,14H2,1H3,(H,26,28,29)/t;;22-;20-/m..00/s1
• InChIKey: HLIRGMZWFQHAFX-YLMWNNOWSA-N
• XLogP: 16.60
• TPSA: 368.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1938.98
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;[3-[[6-(1-methylpyrazol-4-yl)-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;morpholin-4-yl-[3-[[7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]methanone?

The IUPAC name of 6-bromo-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;[3-[[6-(1-methylpyrazol-4-yl)-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;morpholin-4-yl-[3-[[7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]methanone (CID 158513508) is 6-bromo-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;[3-[[6-(1-methylpyrazol-4-yl)-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;morpholin-4-yl-[3-[[7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]methanone.

What is the SMILES notation for 6-bromo-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;[3-[[6-(1-methylpyrazol-4-yl)-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;morpholin-4-yl-[3-[[7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]methanone?

The canonical SMILES for 6-bromo-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;[3-[[6-(1-methylpyrazol-4-yl)-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;morpholin-4-yl-[3-[[7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]methanone is C#Cc1ccc2nc(Nc3cc(CN4CC[C@H](F)C4)cc(-c4cnn(C)c4)c3)ncc2c1.Cn1cc(-c2cc(CN3CC[C@H](F)C3)cc(Nc3ncc4cc(Br)ccc4n3)c2)cn1.Cn1cc(-c2cc3cnc(Nc4cccc(C(=O)N5CCOCC5)c4)nc3cc2OCc2cnccn2)cn1.O=C(c1cccc(Nc2ncc3cc(-c4cn[nH]c4)c(OCc4cnccn4)cc3n2)c1)N1CCOCC1.

What is the InChIKey of 6-bromo-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;[3-[[6-(1-methylpyrazol-4-yl)-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;morpholin-4-yl-[3-[[7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]methanone?

The InChIKey is HLIRGMZWFQHAFX-YLMWNNOWSA-N. The full InChI is InChI=1S/C28H26N8O3.C27H24N8O3.C25H23FN6.C23H22BrFN6/c1-35-17-21(15-32-35)24-12-20-14-31-28(34-25(20)13-26(24)39-18-23-16-29-5-6-30-23)33-22-4-2-3-19(11-22)27(37)36-7-9-38-10-8-36;36-26(35-6-8-37-9-7-35)18-2-1-3-21(10-18)33-27-30-13-19-11-23(20-14-31-32-15-20)25(12-24(19)34-27)38-17-22-16-28-4-5-29-22;1-3-17-4-5-24-20(8-17)12-27-25(30-24)29-23-10-18(14-32-7-6-22(26)16-32)9-19(11-23)21-13-28-31(2)15-21;1-30-13-18(11-27-30)16-6-15(12-31-5-4-20(25)14-31)7-21(9-16)28-23-26-10-17-8-19(24)2-3-22(17)29-23/h2-6,11-17H,7-10,18H2,1H3,(H,31,33,34);1-5,10-16H,6-9,17H2,(H,31,32)(H,30,33,34);1,4-5,8-13,15,22H,6-7,14,16H2,2H3,(H,27,29,30);2-3,6-11,13,20H,4-5,12,14H2,1H3,(H,26,28,29)/t;;22-;20-/m..00/s1.

What are the key properties of 6-bromo-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;[3-[[6-(1-methylpyrazol-4-yl)-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;morpholin-4-yl-[3-[[7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]methanone?

6-bromo-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;[3-[[6-(1-methylpyrazol-4-yl)-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;morpholin-4-yl-[3-[[7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]methanone has a molecular weight of 1938.98 g/mol, XLogP of 16.60, 24 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;[3-[[6-(1-methylpyrazol-4-yl)-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;morpholin-4-yl-[3-[[7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 158513508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).