N-[6-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide

C23H25N5O4 — CID 129244232

IUPACN-[6-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESC[C@H]1C[C@@H](Oc2ccc(-c3cc(NC(=O)C4CC4)ncn3)cc2C#N)CCN1C(=O)CO
InChIInChI=1S/C23H25N5O4/c1-14-8-18(6-7-28(14)22(30)12-29)32-20-5-4-16(9-17(20)11-24)19-10-21(26-13-25-19)27-23(31)15-2-3-15/h4-5,9-10,13-15,18,29H,2-3,6-8,12H2,1H3,(H,25,26,27,31)/t14-,18-/m0/s1
InChIKeyAFGKNVXWGMQDNF-KSSFIOAISA-N
MW435.48 g/mol
LogP2.11
Rot. Bonds6

About N-[6-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 129244232) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[6-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID129244232
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC NameN-[6-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESC[C@H]1C[C@@H](Oc2ccc(-c3cc(NC(=O)C4CC4)ncn3)cc2C#N)CCN1C(=O)CO
InChIInChI=1S/C23H25N5O4/c1-14-8-18(6-7-28(14)22(30)12-29)32-20-5-4-16(9-17(20)11-24)19-10-21(26-13-25-19)27-23(31)15-2-3-15/h4-5,9-10,13-15,18,29H,2-3,6-8,12H2,1H3,(H,25,26,27,31)/t14-,18-/m0/s1
InChIKeyAFGKNVXWGMQDNF-KSSFIOAISA-N
XLogP2.11
TPSA128.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
CID 129256471
N-[6-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129261015
N-[6-(3-cyano-4-fluorophenyl)pyrimidin-4-yl]cyclopropanecarboxamide
CID 129243996
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138562152
N-[6-[3-cyano-4-[3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129244312
N-[6-[3-cyano-4-(4,4,4-trifluorobutanoyl)phenyl]pyrimidin-4-yl]cyclopropanecarboxamide
CID 147045492
N-[6-[4-[1-[2-(1-aminoethylideneamino)-2-iminoacetyl]-3,3-difluoropiperidin-4-yl]oxy-3-cyanophenyl]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129270859
N-[4-[3-cyano-4-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropanecarboxamide
CID 129244152
(2R)-2-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 129256398
N-[6-[3-cyano-4-[(3R,4S)-4-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129250897
4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid
CID 129244035
(2R)-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide;methyl formate
CID 145336296

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide (CID 129244232) is N-[6-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide is C[C@H]1C[C@@H](Oc2ccc(-c3cc(NC(=O)C4CC4)ncn3)cc2C#N)CCN1C(=O)CO.
What is the InChIKey of N-[6-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is AFGKNVXWGMQDNF-KSSFIOAISA-N. The full InChI is InChI=1S/C23H25N5O4/c1-14-8-18(6-7-28(14)22(30)12-29)32-20-5-4-16(9-17(20)11-24)19-10-21(26-13-25-19)27-23(31)15-2-3-15/h4-5,9-10,13-15,18,29H,2-3,6-8,12H2,1H3,(H,25,26,27,31)/t14-,18-/m0/s1.
What are the key properties of N-[6-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 435.48 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 129244232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).