1-[2-cyano-4-[2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide

C26H28N8O2 — CID 123937141

IUPAC1-[2-cyano-4-[2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2ccnc(Nc3ccnc(N4CCN(CCO)CC4)c3)n2)ccc1C1(C(N)=O)CC1
InChIInChI=1S/C26H28N8O2/c27-17-19-15-18(1-2-21(19)26(5-6-26)24(28)36)22-4-8-30-25(32-22)31-20-3-7-29-23(16-20)34-11-9-33(10-12-34)13-14-35/h1-4,7-8,15-16,35H,5-6,9-14H2,(H2,28,36)(H,29,30,31,32)
InChIKeyNXZJJYJZDPCNCJ-UHFFFAOYSA-N
MW484.56 g/mol
LogP1.79
Rot. Bonds8

About 1-[2-cyano-4-[2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide

1-[2-cyano-4-[2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide (PubChem CID 123937141) has the molecular formula C26H28N8O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-[2-cyano-4-[2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-cyano-4-[2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide
PubChem CID123937141
Molecular FormulaC26H28N8O2
Molecular Weight484.56 g/mol
Exact Mass484.23
IUPAC Name1-[2-cyano-4-[2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2ccnc(Nc3ccnc(N4CCN(CCO)CC4)c3)n2)ccc1C1(C(N)=O)CC1
InChIInChI=1S/C26H28N8O2/c27-17-19-15-18(1-2-21(19)26(5-6-26)24(28)36)22-4-8-30-25(32-22)31-20-3-7-29-23(16-20)34-11-9-33(10-12-34)13-14-35/h1-4,7-8,15-16,35H,5-6,9-14H2,(H2,28,36)(H,29,30,31,32)
InChIKeyNXZJJYJZDPCNCJ-UHFFFAOYSA-N
XLogP1.79
TPSA144.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-cyano-4-[2-[[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 66571679
2-(cyclopropylmethoxy)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile
CID 67114773
4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide;N-[4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 158864698
5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 66571150
[(2R)-1-[2-cyano-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]pyrrolidin-2-yl] carbamate
CID 118035891
4-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-pyridinyl]-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine
CID 656967
2-(3-fluoropyrrolidin-1-yl)-5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 118620110
5-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1-methylpyrazole-3-carboxamide
CID 56646021
5-[2-[3-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 162138236
5-[2-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]thiophen-2-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 66571565
2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 59588113
3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide
CID 56646631

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyano-4-[2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-cyano-4-[2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide (CID 123937141) is 1-[2-cyano-4-[2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-cyano-4-[2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-cyano-4-[2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide is N#Cc1cc(-c2ccnc(Nc3ccnc(N4CCN(CCO)CC4)c3)n2)ccc1C1(C(N)=O)CC1.
What is the InChIKey of 1-[2-cyano-4-[2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is NXZJJYJZDPCNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2/c27-17-19-15-18(1-2-21(19)26(5-6-26)24(28)36)22-4-8-30-25(32-22)31-20-3-7-29-23(16-20)34-11-9-33(10-12-34)13-14-35/h1-4,7-8,15-16,35H,5-6,9-14H2,(H2,28,36)(H,29,30,31,32).
What are the key properties of 1-[2-cyano-4-[2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide?
1-[2-cyano-4-[2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyano-4-[2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 123937141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).