N-[(1R)-1-cyanoethyl]-4-[2-[[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-2H-pyrrol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide

C28H33N7O3 — CID 154930809

IUPACN-[(1R)-1-cyanoethyl]-4-[2-[[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-2H-pyrrol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
SMILESCc1cnc(NC2=CC(C3CCN(C(=O)C(C)(C)O)CC3)N=C2)nc1-c1ccc(C(=O)N[C@H](C)C#N)cc1
InChIInChI=1S/C28H33N7O3/c1-17-15-31-27(34-24(17)20-5-7-21(8-6-20)25(36)32-18(2)14-29)33-22-13-23(30-16-22)19-9-11-35(12-10-19)26(37)28(3,4)38/h5-8,13,15-16,18-19,23,38H,9-12H2,1-4H3,(H,32,36)(H,31,33,34)/t18-,23?/m1/s1
InChIKeyYPLFHWMADGODTR-FKSKYRLFSA-N
MW515.62 g/mol
LogP2.85
Rot. Bonds7

About N-[(1R)-1-cyanoethyl]-4-[2-[[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-2H-pyrrol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide

N-[(1R)-1-cyanoethyl]-4-[2-[[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-2H-pyrrol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide (PubChem CID 154930809) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is N-[(1R)-1-cyanoethyl]-4-[2-[[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-2H-pyrrol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-cyanoethyl]-4-[2-[[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-2H-pyrrol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
PubChem CID154930809
Molecular FormulaC28H33N7O3
Molecular Weight515.62 g/mol
Exact Mass515.26
IUPAC NameN-[(1R)-1-cyanoethyl]-4-[2-[[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-2H-pyrrol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
SMILESCc1cnc(NC2=CC(C3CCN(C(=O)C(C)(C)O)CC3)N=C2)nc1-c1ccc(C(=O)N[C@H](C)C#N)cc1
InChIInChI=1S/C28H33N7O3/c1-17-15-31-27(34-24(17)20-5-7-21(8-6-20)25(36)32-18(2)14-29)33-22-13-23(30-16-22)19-9-11-35(12-10-19)26(37)28(3,4)38/h5-8,13,15-16,18-19,23,38H,9-12H2,1-4H3,(H,32,36)(H,31,33,34)/t18-,23?/m1/s1
InChIKeyYPLFHWMADGODTR-FKSKYRLFSA-N
XLogP2.85
TPSA143.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyanoethyl]-4-[2-[[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-2H-pyrrol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
The IUPAC name of N-[(1R)-1-cyanoethyl]-4-[2-[[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-2H-pyrrol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide (CID 154930809) is N-[(1R)-1-cyanoethyl]-4-[2-[[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-2H-pyrrol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[(1R)-1-cyanoethyl]-4-[2-[[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-2H-pyrrol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
The canonical SMILES for N-[(1R)-1-cyanoethyl]-4-[2-[[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-2H-pyrrol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide is Cc1cnc(NC2=CC(C3CCN(C(=O)C(C)(C)O)CC3)N=C2)nc1-c1ccc(C(=O)N[C@H](C)C#N)cc1.
What is the InChIKey of N-[(1R)-1-cyanoethyl]-4-[2-[[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-2H-pyrrol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
The InChIKey is YPLFHWMADGODTR-FKSKYRLFSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-17-15-31-27(34-24(17)20-5-7-21(8-6-20)25(36)32-18(2)14-29)33-22-13-23(30-16-22)19-9-11-35(12-10-19)26(37)28(3,4)38/h5-8,13,15-16,18-19,23,38H,9-12H2,1-4H3,(H,32,36)(H,31,33,34)/t18-,23?/m1/s1.
What are the key properties of N-[(1R)-1-cyanoethyl]-4-[2-[[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-2H-pyrrol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
N-[(1R)-1-cyanoethyl]-4-[2-[[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-2H-pyrrol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide has a molecular weight of 515.62 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyanoethyl]-4-[2-[[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-2H-pyrrol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide is sourced from PubChem (CID 154930809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).