2-[1-[[6-amino-5-[2-(6-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one

C29H28ClN7O — CID 144656288

IUPAC2-[1-[[6-amino-5-[2-(6-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one
SMILESC/C=C\C=C(/CC)n1c(C(C)Nc2ncnc(N)c2C#Cc2cccc(C)n2)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C29H28ClN7O/c1-5-7-12-21(6-2)37-28(36-24-14-9-13-23(30)25(24)29(37)38)19(4)35-27-22(26(31)32-17-33-27)16-15-20-11-8-10-18(3)34-20/h5,7-14,17,19H,6H2,1-4H3,(H3,31,32,33,35)/b7-5-,21-12+
InChIKeyPJBOEXZXUDVBLP-JWZOAJKYSA-N
MW526.04 g/mol
LogP5.53
Rot. Bonds6

About 2-[1-[[6-amino-5-[2-(6-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one

2-[1-[[6-amino-5-[2-(6-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one (PubChem CID 144656288) has the molecular formula C29H28ClN7O and a molecular weight of 526.04 g/mol. Its IUPAC name is 2-[1-[[6-amino-5-[2-(6-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[[6-amino-5-[2-(6-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one
PubChem CID144656288
Molecular FormulaC29H28ClN7O
Molecular Weight526.04 g/mol
Exact Mass525.20
IUPAC Name2-[1-[[6-amino-5-[2-(6-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one
SMILESC/C=C\C=C(/CC)n1c(C(C)Nc2ncnc(N)c2C#Cc2cccc(C)n2)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C29H28ClN7O/c1-5-7-12-21(6-2)37-28(36-24-14-9-13-23(30)25(24)29(37)38)19(4)35-27-22(26(31)32-17-33-27)16-15-20-11-8-10-18(3)34-20/h5,7-14,17,19H,6H2,1-4H3,(H3,31,32,33,35)/b7-5-,21-12+
InChIKeyPJBOEXZXUDVBLP-JWZOAJKYSA-N
XLogP5.53
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.04
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-amino-5-[2-(6-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one?
The IUPAC name of 2-[1-[[6-amino-5-[2-(6-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one (CID 144656288) is 2-[1-[[6-amino-5-[2-(6-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one.
What is the SMILES notation for 2-[1-[[6-amino-5-[2-(6-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one?
The canonical SMILES for 2-[1-[[6-amino-5-[2-(6-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one is C/C=C\C=C(/CC)n1c(C(C)Nc2ncnc(N)c2C#Cc2cccc(C)n2)nc2cccc(Cl)c2c1=O.
What is the InChIKey of 2-[1-[[6-amino-5-[2-(6-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one?
The InChIKey is PJBOEXZXUDVBLP-JWZOAJKYSA-N. The full InChI is InChI=1S/C29H28ClN7O/c1-5-7-12-21(6-2)37-28(36-24-14-9-13-23(30)25(24)29(37)38)19(4)35-27-22(26(31)32-17-33-27)16-15-20-11-8-10-18(3)34-20/h5,7-14,17,19H,6H2,1-4H3,(H3,31,32,33,35)/b7-5-,21-12+.
What are the key properties of 2-[1-[[6-amino-5-[2-(6-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one?
2-[1-[[6-amino-5-[2-(6-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one has a molecular weight of 526.04 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-amino-5-[2-(6-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one is sourced from PubChem (CID 144656288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).