2-[[6-[hydroxy(methoxy)methyl]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

C21H22N6O2S — CID 126624808

IUPAC2-[[6-[hydroxy(methoxy)methyl]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESCOC(O)c1cc(Nc2ncc(C#N)s2)nc(N2CCCC2c2ccc(C)cc2)n1
InChIInChI=1S/C21H22N6O2S/c1-13-5-7-14(8-6-13)17-4-3-9-27(17)20-24-16(19(28)29-2)10-18(25-20)26-21-23-12-15(11-22)30-21/h5-8,10,12,17,19,28H,3-4,9H2,1-2H3,(H,23,24,25,26)
InChIKeyBTLNRQMVPPDZBF-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.84
Rot. Bonds6

About 2-[[6-[hydroxy(methoxy)methyl]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

2-[[6-[hydroxy(methoxy)methyl]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 126624808) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[[6-[hydroxy(methoxy)methyl]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[6-[hydroxy(methoxy)methyl]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
PubChem CID126624808
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name2-[[6-[hydroxy(methoxy)methyl]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESCOC(O)c1cc(Nc2ncc(C#N)s2)nc(N2CCCC2c2ccc(C)cc2)n1
InChIInChI=1S/C21H22N6O2S/c1-13-5-7-14(8-6-13)17-4-3-9-27(17)20-24-16(19(28)29-2)10-18(25-20)26-21-23-12-15(11-22)30-21/h5-8,10,12,17,19,28H,3-4,9H2,1-2H3,(H,23,24,25,26)
InChIKeyBTLNRQMVPPDZBF-UHFFFAOYSA-N
XLogP3.84
TPSA107.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[hydroxy(methoxy)methyl]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[6-[hydroxy(methoxy)methyl]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (CID 126624808) is 2-[[6-[hydroxy(methoxy)methyl]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[6-[hydroxy(methoxy)methyl]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[6-[hydroxy(methoxy)methyl]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is COC(O)c1cc(Nc2ncc(C#N)s2)nc(N2CCCC2c2ccc(C)cc2)n1.
What is the InChIKey of 2-[[6-[hydroxy(methoxy)methyl]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is BTLNRQMVPPDZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-13-5-7-14(8-6-13)17-4-3-9-27(17)20-24-16(19(28)29-2)10-18(25-20)26-21-23-12-15(11-22)30-21/h5-8,10,12,17,19,28H,3-4,9H2,1-2H3,(H,23,24,25,26).
What are the key properties of 2-[[6-[hydroxy(methoxy)methyl]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
2-[[6-[hydroxy(methoxy)methyl]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 422.51 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[hydroxy(methoxy)methyl]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 126624808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).