2-amino-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide

C28H26N8O3 — CID 118493920

IUPAC2-amino-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(N)nc1N[C@@H](C)c1nc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H26N8O3/c1-16(33-24-20(26(37)30-2)15-32-28(29)35-24)25-34-21-11-7-10-19(17-12-13-31-22(14-17)39-3)23(21)27(38)36(25)18-8-5-4-6-9-18/h4-16H,1-3H3,(H,30,37)(H3,29,32,33,35)/t16-/m0/s1
InChIKeyRNKDYJZUAFVMNT-INIZCTEOSA-N
MW522.57 g/mol
LogP3.36
Rot. Bonds7

About 2-amino-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide

2-amino-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide (PubChem CID 118493920) has the molecular formula C28H26N8O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide
PubChem CID118493920
Molecular FormulaC28H26N8O3
Molecular Weight522.57 g/mol
Exact Mass522.21
IUPAC Name2-amino-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(N)nc1N[C@@H](C)c1nc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H26N8O3/c1-16(33-24-20(26(37)30-2)15-32-28(29)35-24)25-34-21-11-7-10-19(17-12-13-31-22(14-17)39-3)23(21)27(38)36(25)18-8-5-4-6-9-18/h4-16H,1-3H3,(H,30,37)(H3,29,32,33,35)/t16-/m0/s1
InChIKeyRNKDYJZUAFVMNT-INIZCTEOSA-N
XLogP3.36
TPSA149.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-amino-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide (CID 118493920) is 2-amino-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide is CNC(=O)c1cnc(N)nc1N[C@@H](C)c1nc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide?
The InChIKey is RNKDYJZUAFVMNT-INIZCTEOSA-N. The full InChI is InChI=1S/C28H26N8O3/c1-16(33-24-20(26(37)30-2)15-32-28(29)35-24)25-34-21-11-7-10-19(17-12-13-31-22(14-17)39-3)23(21)27(38)36(25)18-8-5-4-6-9-18/h4-16H,1-3H3,(H,30,37)(H3,29,32,33,35)/t16-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide?
2-amino-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 118493920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).