2-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-6,7-dimethoxyquinazolin-4-amine

C30H36ClN5O4 — CID 87286640

IUPAC2-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-6,7-dimethoxyquinazolin-4-amine
SMILESCCOc1cc(CN2CCC(Nc3nc(Cl)nc4cc(OC)c(OC)cc34)CC2)cc(OCC)c1-n1cccc1
InChIInChI=1S/C30H36ClN5O4/c1-5-39-26-15-20(16-27(40-6-2)28(26)36-11-7-8-12-36)19-35-13-9-21(10-14-35)32-29-22-17-24(37-3)25(38-4)18-23(22)33-30(31)34-29/h7-8,11-12,15-18,21H,5-6,9-10,13-14,19H2,1-4H3,(H,32,33,34)
InChIKeyKPWXJQRQFSDULW-UHFFFAOYSA-N
MW566.10 g/mol
LogP5.97
Rot. Bonds11

About 2-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-6,7-dimethoxyquinazolin-4-amine

2-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-6,7-dimethoxyquinazolin-4-amine (PubChem CID 87286640) has the molecular formula C30H36ClN5O4 and a molecular weight of 566.10 g/mol. Its IUPAC name is 2-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-6,7-dimethoxyquinazolin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-6,7-dimethoxyquinazolin-4-amine
PubChem CID87286640
Molecular FormulaC30H36ClN5O4
Molecular Weight566.10 g/mol
Exact Mass565.25
IUPAC Name2-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-6,7-dimethoxyquinazolin-4-amine
SMILESCCOc1cc(CN2CCC(Nc3nc(Cl)nc4cc(OC)c(OC)cc34)CC2)cc(OCC)c1-n1cccc1
InChIInChI=1S/C30H36ClN5O4/c1-5-39-26-15-20(16-27(40-6-2)28(26)36-11-7-8-12-36)19-35-13-9-21(10-14-35)32-29-22-17-24(37-3)25(38-4)18-23(22)33-30(31)34-29/h7-8,11-12,15-18,21H,5-6,9-10,13-14,19H2,1-4H3,(H,32,33,34)
InChIKeyKPWXJQRQFSDULW-UHFFFAOYSA-N
XLogP5.97
TPSA82.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.10
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2,5,6-trichloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]pyrimidin-4-amine
CID 87286721
2-chloro-N-cyclopentyl-6,7-dimethoxyquinazolin-4-amine
CID 22692592
6-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 69252693
N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2-chloro-5-methoxypyrimidin-4-amine
CID 87286691
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxyquinazolin-4-amine
CID 2808856
8-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinolin-2-amine
CID 67400703
2-chloro-6,7-dimethoxy-N-(oxan-4-yl)quinazolin-4-amine
CID 46901939
2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine
CID 69250718
N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine
CID 67401024
2-chloro-6-ethoxy-7-methoxy-N-methylquinazolin-4-amine
CID 114693438
2-chloro-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine
CID 24851796
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine
CID 44561029

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-6,7-dimethoxyquinazolin-4-amine?
The IUPAC name of 2-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-6,7-dimethoxyquinazolin-4-amine (CID 87286640) is 2-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-6,7-dimethoxyquinazolin-4-amine.
What is the SMILES notation for 2-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-6,7-dimethoxyquinazolin-4-amine?
The canonical SMILES for 2-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-6,7-dimethoxyquinazolin-4-amine is CCOc1cc(CN2CCC(Nc3nc(Cl)nc4cc(OC)c(OC)cc34)CC2)cc(OCC)c1-n1cccc1.
What is the InChIKey of 2-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-6,7-dimethoxyquinazolin-4-amine?
The InChIKey is KPWXJQRQFSDULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5O4/c1-5-39-26-15-20(16-27(40-6-2)28(26)36-11-7-8-12-36)19-35-13-9-21(10-14-35)32-29-22-17-24(37-3)25(38-4)18-23(22)33-30(31)34-29/h7-8,11-12,15-18,21H,5-6,9-10,13-14,19H2,1-4H3,(H,32,33,34).
What are the key properties of 2-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-6,7-dimethoxyquinazolin-4-amine?
2-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-6,7-dimethoxyquinazolin-4-amine has a molecular weight of 566.10 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-6,7-dimethoxyquinazolin-4-amine is sourced from PubChem (CID 87286640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).