N-[4-[10-cyano-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-2-yl]phenyl]acetamide

C31H33N7O — CID 10459316

IUPACN-[4-[10-cyano-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nc(N3CCN(CCc4ccccc4)CC3)c3c(n2)c(C#N)c2n3CCCC2)cc1
InChIInChI=1S/C31H33N7O/c1-22(39)33-25-12-10-24(11-13-25)30-34-28-26(21-32)27-9-5-6-15-38(27)29(28)31(35-30)37-19-17-36(18-20-37)16-14-23-7-3-2-4-8-23/h2-4,7-8,10-13H,5-6,9,14-20H2,1H3,(H,33,39)
InChIKeyIKKSYCBKUKNWIG-UHFFFAOYSA-N
MW519.65 g/mol
LogP4.63
Rot. Bonds6

About N-[4-[10-cyano-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-2-yl]phenyl]acetamide

N-[4-[10-cyano-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-2-yl]phenyl]acetamide (PubChem CID 10459316) has the molecular formula C31H33N7O and a molecular weight of 519.65 g/mol. Its IUPAC name is N-[4-[10-cyano-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[10-cyano-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-2-yl]phenyl]acetamide
PubChem CID10459316
Molecular FormulaC31H33N7O
Molecular Weight519.65 g/mol
Exact Mass519.27
IUPAC NameN-[4-[10-cyano-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nc(N3CCN(CCc4ccccc4)CC3)c3c(n2)c(C#N)c2n3CCCC2)cc1
InChIInChI=1S/C31H33N7O/c1-22(39)33-25-12-10-24(11-13-25)30-34-28-26(21-32)27-9-5-6-15-38(27)29(28)31(35-30)37-19-17-36(18-20-37)16-14-23-7-3-2-4-8-23/h2-4,7-8,10-13H,5-6,9,14-20H2,1H3,(H,33,39)
InChIKeyIKKSYCBKUKNWIG-UHFFFAOYSA-N
XLogP4.63
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[10-cyano-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-2-yl]phenyl]acetamide?
The IUPAC name of N-[4-[10-cyano-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-2-yl]phenyl]acetamide (CID 10459316) is N-[4-[10-cyano-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[10-cyano-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[10-cyano-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-2-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2nc(N3CCN(CCc4ccccc4)CC3)c3c(n2)c(C#N)c2n3CCCC2)cc1.
What is the InChIKey of N-[4-[10-cyano-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-2-yl]phenyl]acetamide?
The InChIKey is IKKSYCBKUKNWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O/c1-22(39)33-25-12-10-24(11-13-25)30-34-28-26(21-32)27-9-5-6-15-38(27)29(28)31(35-30)37-19-17-36(18-20-37)16-14-23-7-3-2-4-8-23/h2-4,7-8,10-13H,5-6,9,14-20H2,1H3,(H,33,39).
What are the key properties of N-[4-[10-cyano-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-2-yl]phenyl]acetamide?
N-[4-[10-cyano-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-2-yl]phenyl]acetamide has a molecular weight of 519.65 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[10-cyano-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-2-yl]phenyl]acetamide is sourced from PubChem (CID 10459316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).