2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

C21H18N8OS — CID 87663042

IUPAC2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESCc1cc(Nc2ncc(C#N)s2)nc(N2CCC[C@H]2c2cc(-c3ccccn3)no2)n1
InChIInChI=1S/C21H18N8OS/c1-13-9-19(27-21-24-12-14(11-22)31-21)26-20(25-13)29-8-4-6-17(29)18-10-16(28-30-18)15-5-2-3-7-23-15/h2-3,5,7,9-10,12,17H,4,6,8H2,1H3,(H,24,25,26,27)/t17-/m0/s1
InChIKeyJIDYSRMAQRMCLC-KRWDZBQOSA-N
MW430.50 g/mol
LogP4.25
Rot. Bonds5

About 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 87663042) has the molecular formula C21H18N8OS and a molecular weight of 430.50 g/mol. Its IUPAC name is 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
PubChem CID87663042
Molecular FormulaC21H18N8OS
Molecular Weight430.50 g/mol
Exact Mass430.13
IUPAC Name2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESCc1cc(Nc2ncc(C#N)s2)nc(N2CCC[C@H]2c2cc(-c3ccccn3)no2)n1
InChIInChI=1S/C21H18N8OS/c1-13-9-19(27-21-24-12-14(11-22)31-21)26-20(25-13)29-8-4-6-17(29)18-10-16(28-30-18)15-5-2-3-7-23-15/h2-3,5,7,9-10,12,17H,4,6,8H2,1H3,(H,24,25,26,27)/t17-/m0/s1
InChIKeyJIDYSRMAQRMCLC-KRWDZBQOSA-N
XLogP4.25
TPSA116.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (CID 87663042) is 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is Cc1cc(Nc2ncc(C#N)s2)nc(N2CCC[C@H]2c2cc(-c3ccccn3)no2)n1.
What is the InChIKey of 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is JIDYSRMAQRMCLC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18N8OS/c1-13-9-19(27-21-24-12-14(11-22)31-21)26-20(25-13)29-8-4-6-17(29)18-10-16(28-30-18)15-5-2-3-7-23-15/h2-3,5,7,9-10,12,17H,4,6,8H2,1H3,(H,24,25,26,27)/t17-/m0/s1.
What are the key properties of 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 430.50 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 87663042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).