3-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile

C27H31N11O — CID 68813864

IUPAC3-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile
SMILESCc1cc(Nc2cc(N3CCN(CCC#N)CC3)nc(N3CCC[C@H]3c3cc(-c4ccccn4)no3)n2)n[nH]1
InChIInChI=1S/C27H31N11O/c1-19-16-25(34-33-19)30-24-18-26(37-14-12-36(13-15-37)10-5-8-28)32-27(31-24)38-11-4-7-22(38)23-17-21(35-39-23)20-6-2-3-9-29-20/h2-3,6,9,16-18,22H,4-5,7,10-15H2,1H3,(H2,30,31,32,33,34)/t22-/m0/s1
InChIKeyHFPZNYJHVRMKDI-QFIPXVFZSA-N
MW525.62 g/mol
LogP3.68
Rot. Bonds8

About 3-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile

3-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile (PubChem CID 68813864) has the molecular formula C27H31N11O and a molecular weight of 525.62 g/mol. Its IUPAC name is 3-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile
PubChem CID68813864
Molecular FormulaC27H31N11O
Molecular Weight525.62 g/mol
Exact Mass525.27
IUPAC Name3-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile
SMILESCc1cc(Nc2cc(N3CCN(CCC#N)CC3)nc(N3CCC[C@H]3c3cc(-c4ccccn4)no3)n2)n[nH]1
InChIInChI=1S/C27H31N11O/c1-19-16-25(34-33-19)30-24-18-26(37-14-12-36(13-15-37)10-5-8-28)32-27(31-24)38-11-4-7-22(38)23-17-21(35-39-23)20-6-2-3-9-29-20/h2-3,6,9,16-18,22H,4-5,7,10-15H2,1H3,(H2,30,31,32,33,34)/t22-/m0/s1
InChIKeyHFPZNYJHVRMKDI-QFIPXVFZSA-N
XLogP3.68
TPSA138.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile (CID 68813864) is 3-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile is Cc1cc(Nc2cc(N3CCN(CCC#N)CC3)nc(N3CCC[C@H]3c3cc(-c4ccccn4)no3)n2)n[nH]1.
What is the InChIKey of 3-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile?
The InChIKey is HFPZNYJHVRMKDI-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31N11O/c1-19-16-25(34-33-19)30-24-18-26(37-14-12-36(13-15-37)10-5-8-28)32-27(31-24)38-11-4-7-22(38)23-17-21(35-39-23)20-6-2-3-9-29-20/h2-3,6,9,16-18,22H,4-5,7,10-15H2,1H3,(H2,30,31,32,33,34)/t22-/m0/s1.
What are the key properties of 3-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile?
3-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile has a molecular weight of 525.62 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 68813864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).