2-N-(cyclopropylmethyl)-6-methyl-4-N-(3-methylpentyl)-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine

C21H28N6S — CID 143945395

IUPAC2-N-(cyclopropylmethyl)-6-methyl-4-N-(3-methylpentyl)-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine
SMILESCCC(C)CCNc1nc(NCC2CC2)nc(C)c1-c1nc2cnccc2s1
InChIInChI=1S/C21H28N6S/c1-4-13(2)7-10-23-19-18(20-26-16-12-22-9-8-17(16)28-20)14(3)25-21(27-19)24-11-15-5-6-15/h8-9,12-13,15H,4-7,10-11H2,1-3H3,(H2,23,24,25,27)
InChIKeyORNIPSNEZRFCIJ-UHFFFAOYSA-N
MW396.56 g/mol
LogP5.13
Rot. Bonds9

About 2-N-(cyclopropylmethyl)-6-methyl-4-N-(3-methylpentyl)-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine

2-N-(cyclopropylmethyl)-6-methyl-4-N-(3-methylpentyl)-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine (PubChem CID 143945395) has the molecular formula C21H28N6S and a molecular weight of 396.56 g/mol. Its IUPAC name is 2-N-(cyclopropylmethyl)-6-methyl-4-N-(3-methylpentyl)-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(cyclopropylmethyl)-6-methyl-4-N-(3-methylpentyl)-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine
PubChem CID143945395
Molecular FormulaC21H28N6S
Molecular Weight396.56 g/mol
Exact Mass396.21
IUPAC Name2-N-(cyclopropylmethyl)-6-methyl-4-N-(3-methylpentyl)-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine
SMILESCCC(C)CCNc1nc(NCC2CC2)nc(C)c1-c1nc2cnccc2s1
InChIInChI=1S/C21H28N6S/c1-4-13(2)7-10-23-19-18(20-26-16-12-22-9-8-17(16)28-20)14(3)25-21(27-19)24-11-15-5-6-15/h8-9,12-13,15H,4-7,10-11H2,1-3H3,(H2,23,24,25,27)
InChIKeyORNIPSNEZRFCIJ-UHFFFAOYSA-N
XLogP5.13
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-(cyclobutylmethyl)-6-methyl-4-N-(3-methylpentyl)-5-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine;N-ethylethanimine
CID 143945495
2-ethyl-4-[[2-(furan-2-ylmethylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]butan-1-ol
CID 143946347
[3-[[2-[(3-fluoro-5-methylphenyl)methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 143945386
1-[(1R,3S)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]cyclopentyl]ethanol
CID 70919509
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 90366261
(1R,2S,3R,5R)-3-[[2-[(3-cyclopropyl-2,2-dimethylpropyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570821
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[2-(methoxymethyl)butylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 122527755
[(1R)-3-methyl-4-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 143946088
3-(hydroxymethyl)-1-[[2-[(2-hydroxy-2-phenylethyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol
CID 91509786
(1S,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 162589504
(1R,2S,3R)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 58570950
[(1R,3S)-3-[[2-(3-fluoroanilino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643890

Frequently Asked Questions

What is the IUPAC name of 2-N-(cyclopropylmethyl)-6-methyl-4-N-(3-methylpentyl)-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(cyclopropylmethyl)-6-methyl-4-N-(3-methylpentyl)-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine (CID 143945395) is 2-N-(cyclopropylmethyl)-6-methyl-4-N-(3-methylpentyl)-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(cyclopropylmethyl)-6-methyl-4-N-(3-methylpentyl)-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(cyclopropylmethyl)-6-methyl-4-N-(3-methylpentyl)-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine is CCC(C)CCNc1nc(NCC2CC2)nc(C)c1-c1nc2cnccc2s1.
What is the InChIKey of 2-N-(cyclopropylmethyl)-6-methyl-4-N-(3-methylpentyl)-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine?
The InChIKey is ORNIPSNEZRFCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6S/c1-4-13(2)7-10-23-19-18(20-26-16-12-22-9-8-17(16)28-20)14(3)25-21(27-19)24-11-15-5-6-15/h8-9,12-13,15H,4-7,10-11H2,1-3H3,(H2,23,24,25,27).
What are the key properties of 2-N-(cyclopropylmethyl)-6-methyl-4-N-(3-methylpentyl)-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine?
2-N-(cyclopropylmethyl)-6-methyl-4-N-(3-methylpentyl)-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine has a molecular weight of 396.56 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(cyclopropylmethyl)-6-methyl-4-N-(3-methylpentyl)-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 143945395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).