2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;6-methoxy-2-N,2-N-dimethyl-4-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine

C49H72F2N10O6 — CID 163430263

IUPAC2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;6-methoxy-2-N,2-N-dimethyl-4-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine
SMILESCOc1cc2c(N[C@H]3CCCOC3)nc(N(C)C)nc2cc1OCCCN1CCCC1.COc1cc2c(N[C@H]3CCCOC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C26H37F2N5O3.C23H35N5O3/c1-34-22-16-20-21(17-23(22)36-15-5-11-32-9-2-3-10-32)30-25(33-12-7-26(27,28)8-13-33)31-24(20)29-19-6-4-14-35-18-19;1-27(2)23-25-19-15-21(31-13-7-11-28-9-4-5-10-28)20(29-3)14-18(19)22(26-23)24-17-8-6-12-30-16-17/h16-17,19H,2-15,18H2,1H3,(H,29,30,31);14-15,17H,4-13,16H2,1-3H3,(H,24,25,26)/t19-;17-/m00/s1
InChIKeyAPWNNWAFLDWQKZ-LCYKAAMYSA-N
MW935.17 g/mol
LogP7.49
Rot. Bonds18

About 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;6-methoxy-2-N,2-N-dimethyl-4-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine

2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;6-methoxy-2-N,2-N-dimethyl-4-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine (PubChem CID 163430263) has the molecular formula C49H72F2N10O6 and a molecular weight of 935.17 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;6-methoxy-2-N,2-N-dimethyl-4-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;6-methoxy-2-N,2-N-dimethyl-4-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine
PubChem CID163430263
Molecular FormulaC49H72F2N10O6
Molecular Weight935.17 g/mol
Exact Mass934.56
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;6-methoxy-2-N,2-N-dimethyl-4-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine
SMILESCOc1cc2c(N[C@H]3CCCOC3)nc(N(C)C)nc2cc1OCCCN1CCCC1.COc1cc2c(N[C@H]3CCCOC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C26H37F2N5O3.C23H35N5O3/c1-34-22-16-20-21(17-23(22)36-15-5-11-32-9-2-3-10-32)30-25(33-12-7-26(27,28)8-13-33)31-24(20)29-19-6-4-14-35-18-19;1-27(2)23-25-19-15-21(31-13-7-11-28-9-4-5-10-28)20(29-3)14-18(19)22(26-23)24-17-8-6-12-30-16-17/h16-17,19H,2-15,18H2,1H3,(H,29,30,31);14-15,17H,4-13,16H2,1-3H3,(H,24,25,26)/t19-;17-/m00/s1
InChIKeyAPWNNWAFLDWQKZ-LCYKAAMYSA-N
XLogP7.49
TPSA143.96 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.17
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;6-methoxy-2-N,2-N-dimethyl-4-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine with MolForge

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Related Compounds

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N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
CID 25150857
2-Cyclohexyl-6-methoxy-N-(1-(1-methylethyl)-4-piperidinyl)-7-(3-(1-pyrrolidinyl)propoxy)-4-quinazolinamine
CID 46224516
N2-hexyl-6,7-dimethoxy-N4-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
CID 137348638
1,4-Bis(4-amino-6,7-dimethoxy-2-quinazolinyl)piperazine
CID 616293
Unc0379
CID 78357767
N-(2-fluoro-4-methylphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 5329042
N-(2-fluoro-4-methylphenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine
CID 5329049
6-methoxy-N-(3-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330170
6-methoxy-N-(2-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330171
6-methoxy-N-(4-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330172
N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330191

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;6-methoxy-2-N,2-N-dimethyl-4-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;6-methoxy-2-N,2-N-dimethyl-4-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine (CID 163430263) is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;6-methoxy-2-N,2-N-dimethyl-4-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;6-methoxy-2-N,2-N-dimethyl-4-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;6-methoxy-2-N,2-N-dimethyl-4-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine is COc1cc2c(N[C@H]3CCCOC3)nc(N(C)C)nc2cc1OCCCN1CCCC1.COc1cc2c(N[C@H]3CCCOC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;6-methoxy-2-N,2-N-dimethyl-4-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine?
The InChIKey is APWNNWAFLDWQKZ-LCYKAAMYSA-N. The full InChI is InChI=1S/C26H37F2N5O3.C23H35N5O3/c1-34-22-16-20-21(17-23(22)36-15-5-11-32-9-2-3-10-32)30-25(33-12-7-26(27,28)8-13-33)31-24(20)29-19-6-4-14-35-18-19;1-27(2)23-25-19-15-21(31-13-7-11-28-9-4-5-10-28)20(29-3)14-18(19)22(26-23)24-17-8-6-12-30-16-17/h16-17,19H,2-15,18H2,1H3,(H,29,30,31);14-15,17H,4-13,16H2,1-3H3,(H,24,25,26)/t19-;17-/m00/s1.
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;6-methoxy-2-N,2-N-dimethyl-4-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine?
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;6-methoxy-2-N,2-N-dimethyl-4-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine has a molecular weight of 935.17 g/mol, XLogP of 7.49, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;6-methoxy-2-N,2-N-dimethyl-4-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine is sourced from PubChem (CID 163430263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).