N-[2-cyano-4-[2-[[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide

C26H28N8O2 — CID 66571679

IUPACN-[2-cyano-4-[2-[[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
SMILESN#Cc1cc(-c2ccnc(Nc3cncc(N4CCN(CCO)CC4)c3)n2)ccc1NC(=O)C1CC1
InChIInChI=1S/C26H28N8O2/c27-15-20-13-19(3-4-23(20)31-25(36)18-1-2-18)24-5-6-29-26(32-24)30-21-14-22(17-28-16-21)34-9-7-33(8-10-34)11-12-35/h3-6,13-14,16-18,35H,1-2,7-12H2,(H,31,36)(H,29,30,32)
InChIKeyGPBOLURXJVOBDU-UHFFFAOYSA-N
MW484.56 g/mol
LogP2.62
Rot. Bonds8

About N-[2-cyano-4-[2-[[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide

N-[2-cyano-4-[2-[[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide (PubChem CID 66571679) has the molecular formula C26H28N8O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[2-cyano-4-[2-[[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-cyano-4-[2-[[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
PubChem CID66571679
Molecular FormulaC26H28N8O2
Molecular Weight484.56 g/mol
Exact Mass484.23
IUPAC NameN-[2-cyano-4-[2-[[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
SMILESN#Cc1cc(-c2ccnc(Nc3cncc(N4CCN(CCO)CC4)c3)n2)ccc1NC(=O)C1CC1
InChIInChI=1S/C26H28N8O2/c27-15-20-13-19(3-4-23(20)31-25(36)18-1-2-18)24-5-6-29-26(32-24)30-21-14-22(17-28-16-21)34-9-7-33(8-10-34)11-12-35/h3-6,13-14,16-18,35H,1-2,7-12H2,(H,31,36)(H,29,30,32)
InChIKeyGPBOLURXJVOBDU-UHFFFAOYSA-N
XLogP2.62
TPSA130.30 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 ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-(cyclopropylmethoxy)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile
CID 67114773
N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 159421591
1-[2-cyano-4-[2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide
CID 123937141
N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 51357563
N-[2-cyano-4-[2-[[6-(hydroxymethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 160740367
2-(2-chlorophenyl)-N-[2-cyano-4-[2-(pyridin-4-ylamino)pyrimidin-4-yl]phenyl]acetamide
CID 130204632
N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-2,2,3,3-tetrafluoropropanamide
CID 88898270
(2S)-N-[4-[2-[(6-acetamido-3-pyridinyl)amino]pyrimidin-4-yl]-2-cyanophenyl]pyrrolidine-2-carboxamide
CID 66685477
N-[2-cyano-4-[2-[[3-(2-hydroxyethylsulfinamoylmethyl)phenyl]methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide;hydrate
CID 159151870
5-[2-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]thiophen-2-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 66571565
4-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide
CID 118620096
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 67114489

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-[2-[[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-cyano-4-[2-[[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide (CID 66571679) is N-[2-cyano-4-[2-[[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-cyano-4-[2-[[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-cyano-4-[2-[[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide is N#Cc1cc(-c2ccnc(Nc3cncc(N4CCN(CCO)CC4)c3)n2)ccc1NC(=O)C1CC1.
What is the InChIKey of N-[2-cyano-4-[2-[[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide?
The InChIKey is GPBOLURXJVOBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2/c27-15-20-13-19(3-4-23(20)31-25(36)18-1-2-18)24-5-6-29-26(32-24)30-21-14-22(17-28-16-21)34-9-7-33(8-10-34)11-12-35/h3-6,13-14,16-18,35H,1-2,7-12H2,(H,31,36)(H,29,30,32).
What are the key properties of N-[2-cyano-4-[2-[[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide?
N-[2-cyano-4-[2-[[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide has a molecular weight of 484.56 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-[2-[[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 66571679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).