N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide

C28H29N7O3 — CID 142725417

IUPACN-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide
SMILESCOc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NC[C@H](C)O)nc(-c3ccc(NC(C)=O)cc3)n2)c1
InChIInChI=1S/C28H29N7O3/c1-17-11-21(13-23(12-17)38-4)27-24(16-35(34-27)10-9-29)25-14-26(30-15-18(2)36)33-28(32-25)20-5-7-22(8-6-20)31-19(3)37/h5-8,11-14,16,18,36H,10,15H2,1-4H3,(H,31,37)(H,30,32,33)/t18-/m0/s1
InChIKeyUUHSDBRGIRYMME-SFHVURJKSA-N
MW511.59 g/mol
LogP4.27
Rot. Bonds9

About N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide

N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide (PubChem CID 142725417) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide
PubChem CID142725417
Molecular FormulaC28H29N7O3
Molecular Weight511.59 g/mol
Exact Mass511.23
IUPAC NameN-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide
SMILESCOc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NC[C@H](C)O)nc(-c3ccc(NC(C)=O)cc3)n2)c1
InChIInChI=1S/C28H29N7O3/c1-17-11-21(13-23(12-17)38-4)27-24(16-35(34-27)10-9-29)25-14-26(30-15-18(2)36)33-28(32-25)20-5-7-22(8-6-20)31-19(3)37/h5-8,11-14,16,18,36H,10,15H2,1-4H3,(H,31,37)(H,30,32,33)/t18-/m0/s1
InChIKeyUUHSDBRGIRYMME-SFHVURJKSA-N
XLogP4.27
TPSA137.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide (CID 142725417) is N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide is COc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NC[C@H](C)O)nc(-c3ccc(NC(C)=O)cc3)n2)c1.
What is the InChIKey of N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide?
The InChIKey is UUHSDBRGIRYMME-SFHVURJKSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-17-11-21(13-23(12-17)38-4)27-24(16-35(34-27)10-9-29)25-14-26(30-15-18(2)36)33-28(32-25)20-5-7-22(8-6-20)31-19(3)37/h5-8,11-14,16,18,36H,10,15H2,1-4H3,(H,31,37)(H,30,32,33)/t18-/m0/s1.
What are the key properties of N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide?
N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide has a molecular weight of 511.59 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide is sourced from PubChem (CID 142725417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).