N-[5-[[4-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide

C22H21N7O2 — CID 56646422

IUPACN-[5-[[4-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nccc(-c3ccc(N4CC[C@H](O)C4)c(C#N)c3)n2)cn1
InChIInChI=1S/C22H21N7O2/c1-14(30)26-21-5-3-17(12-25-21)27-22-24-8-6-19(28-22)15-2-4-20(16(10-15)11-23)29-9-7-18(31)13-29/h2-6,8,10,12,18,31H,7,9,13H2,1H3,(H,24,27,28)(H,25,26,30)/t18-/m0/s1
InChIKeyHNZHNMAWIKSPKY-SFHVURJKSA-N
MW415.46 g/mol
LogP2.68
Rot. Bonds5

About N-[5-[[4-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide

N-[5-[[4-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide (PubChem CID 56646422) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is N-[5-[[4-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[[4-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide
PubChem CID56646422
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC NameN-[5-[[4-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nccc(-c3ccc(N4CC[C@H](O)C4)c(C#N)c3)n2)cn1
InChIInChI=1S/C22H21N7O2/c1-14(30)26-21-5-3-17(12-25-21)27-22-24-8-6-19(28-22)15-2-4-20(16(10-15)11-23)29-9-7-18(31)13-29/h2-6,8,10,12,18,31H,7,9,13H2,1H3,(H,24,27,28)(H,25,26,30)/t18-/m0/s1
InChIKeyHNZHNMAWIKSPKY-SFHVURJKSA-N
XLogP2.68
TPSA127.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[[4-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide (CID 56646422) is N-[5-[[4-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[[4-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[[4-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide is CC(=O)Nc1ccc(Nc2nccc(-c3ccc(N4CC[C@H](O)C4)c(C#N)c3)n2)cn1.
What is the InChIKey of N-[5-[[4-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide?
The InChIKey is HNZHNMAWIKSPKY-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21N7O2/c1-14(30)26-21-5-3-17(12-25-21)27-22-24-8-6-19(28-22)15-2-4-20(16(10-15)11-23)29-9-7-18(31)13-29/h2-6,8,10,12,18,31H,7,9,13H2,1H3,(H,24,27,28)(H,25,26,30)/t18-/m0/s1.
What are the key properties of N-[5-[[4-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide?
N-[5-[[4-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide has a molecular weight of 415.46 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 56646422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).