N-[2-cyano-4-[2-[3-methoxy-4-(3-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-methylpropanamide

C26H27N7O3 — CID 67114315

IUPACN-[2-cyano-4-[2-[3-methoxy-4-(3-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-methylpropanamide
SMILESCOc1cc(Nc2nccc(-c3ccc(NC(=O)C(C)C)c(C#N)c3)n2)ccc1N1CCNC(=O)C1
InChIInChI=1S/C26H27N7O3/c1-16(2)25(35)31-20-6-4-17(12-18(20)14-27)21-8-9-29-26(32-21)30-19-5-7-22(23(13-19)36-3)33-11-10-28-24(34)15-33/h4-9,12-13,16H,10-11,15H2,1-3H3,(H,28,34)(H,31,35)(H,29,30,32)
InChIKeyDEZJLIJQKLGQLA-UHFFFAOYSA-N
MW485.55 g/mol
LogP3.30
Rot. Bonds7

About N-[2-cyano-4-[2-[3-methoxy-4-(3-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-methylpropanamide

N-[2-cyano-4-[2-[3-methoxy-4-(3-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 67114315) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is N-[2-cyano-4-[2-[3-methoxy-4-(3-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-cyano-4-[2-[3-methoxy-4-(3-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID67114315
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC NameN-[2-cyano-4-[2-[3-methoxy-4-(3-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-methylpropanamide
SMILESCOc1cc(Nc2nccc(-c3ccc(NC(=O)C(C)C)c(C#N)c3)n2)ccc1N1CCNC(=O)C1
InChIInChI=1S/C26H27N7O3/c1-16(2)25(35)31-20-6-4-17(12-18(20)14-27)21-8-9-29-26(32-21)30-19-5-7-22(23(13-19)36-3)33-11-10-28-24(34)15-33/h4-9,12-13,16H,10-11,15H2,1-3H3,(H,28,34)(H,31,35)(H,29,30,32)
InChIKeyDEZJLIJQKLGQLA-UHFFFAOYSA-N
XLogP3.30
TPSA132.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-[2-[3-methoxy-4-(3-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[2-cyano-4-[2-[3-methoxy-4-(3-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-methylpropanamide (CID 67114315) is N-[2-cyano-4-[2-[3-methoxy-4-(3-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-cyano-4-[2-[3-methoxy-4-(3-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[2-cyano-4-[2-[3-methoxy-4-(3-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-methylpropanamide is COc1cc(Nc2nccc(-c3ccc(NC(=O)C(C)C)c(C#N)c3)n2)ccc1N1CCNC(=O)C1.
What is the InChIKey of N-[2-cyano-4-[2-[3-methoxy-4-(3-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is DEZJLIJQKLGQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-16(2)25(35)31-20-6-4-17(12-18(20)14-27)21-8-9-29-26(32-21)30-19-5-7-22(23(13-19)36-3)33-11-10-28-24(34)15-33/h4-9,12-13,16H,10-11,15H2,1-3H3,(H,28,34)(H,31,35)(H,29,30,32).
What are the key properties of N-[2-cyano-4-[2-[3-methoxy-4-(3-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-methylpropanamide?
N-[2-cyano-4-[2-[3-methoxy-4-(3-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 485.55 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-[2-[3-methoxy-4-(3-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 67114315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).