5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfanyl-2-[[(1S,2S)-2-pyridin-2-ylcyclopropyl]methoxy]pyrimidin-4-amine

C20H24N6OS — CID 56949355

IUPAC5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfanyl-2-[[(1S,2S)-2-pyridin-2-ylcyclopropyl]methoxy]pyrimidin-4-amine
SMILESCSc1nc(OC[C@H]2C[C@@H]2c2ccccn2)nc(NCc2cnn(C)c2)c1C
InChIInChI=1S/C20H24N6OS/c1-13-18(22-9-14-10-23-26(2)11-14)24-20(25-19(13)28-3)27-12-15-8-16(15)17-6-4-5-7-21-17/h4-7,10-11,15-16H,8-9,12H2,1-3H3,(H,22,24,25)/t15-,16+/m1/s1
InChIKeyXYAJWZAJFMLNKS-CVEARBPZSA-N
MW396.52 g/mol
LogP3.43
Rot. Bonds8

About 5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfanyl-2-[[(1S,2S)-2-pyridin-2-ylcyclopropyl]methoxy]pyrimidin-4-amine

5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfanyl-2-[[(1S,2S)-2-pyridin-2-ylcyclopropyl]methoxy]pyrimidin-4-amine (PubChem CID 56949355) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfanyl-2-[[(1S,2S)-2-pyridin-2-ylcyclopropyl]methoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfanyl-2-[[(1S,2S)-2-pyridin-2-ylcyclopropyl]methoxy]pyrimidin-4-amine
PubChem CID56949355
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfanyl-2-[[(1S,2S)-2-pyridin-2-ylcyclopropyl]methoxy]pyrimidin-4-amine
SMILESCSc1nc(OC[C@H]2C[C@@H]2c2ccccn2)nc(NCc2cnn(C)c2)c1C
InChIInChI=1S/C20H24N6OS/c1-13-18(22-9-14-10-23-26(2)11-14)24-20(25-19(13)28-3)27-12-15-8-16(15)17-6-4-5-7-21-17/h4-7,10-11,15-16H,8-9,12H2,1-3H3,(H,22,24,25)/t15-,16+/m1/s1
InChIKeyXYAJWZAJFMLNKS-CVEARBPZSA-N
XLogP3.43
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfanyl-2-[[(1S,2S)-2-pyridin-2-ylcyclopropyl]methoxy]pyrimidin-4-amine?
The IUPAC name of 5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfanyl-2-[[(1S,2S)-2-pyridin-2-ylcyclopropyl]methoxy]pyrimidin-4-amine (CID 56949355) is 5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfanyl-2-[[(1S,2S)-2-pyridin-2-ylcyclopropyl]methoxy]pyrimidin-4-amine.
What is the SMILES notation for 5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfanyl-2-[[(1S,2S)-2-pyridin-2-ylcyclopropyl]methoxy]pyrimidin-4-amine?
The canonical SMILES for 5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfanyl-2-[[(1S,2S)-2-pyridin-2-ylcyclopropyl]methoxy]pyrimidin-4-amine is CSc1nc(OC[C@H]2C[C@@H]2c2ccccn2)nc(NCc2cnn(C)c2)c1C.
What is the InChIKey of 5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfanyl-2-[[(1S,2S)-2-pyridin-2-ylcyclopropyl]methoxy]pyrimidin-4-amine?
The InChIKey is XYAJWZAJFMLNKS-CVEARBPZSA-N. The full InChI is InChI=1S/C20H24N6OS/c1-13-18(22-9-14-10-23-26(2)11-14)24-20(25-19(13)28-3)27-12-15-8-16(15)17-6-4-5-7-21-17/h4-7,10-11,15-16H,8-9,12H2,1-3H3,(H,22,24,25)/t15-,16+/m1/s1.
What are the key properties of 5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfanyl-2-[[(1S,2S)-2-pyridin-2-ylcyclopropyl]methoxy]pyrimidin-4-amine?
5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfanyl-2-[[(1S,2S)-2-pyridin-2-ylcyclopropyl]methoxy]pyrimidin-4-amine has a molecular weight of 396.52 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfanyl-2-[[(1S,2S)-2-pyridin-2-ylcyclopropyl]methoxy]pyrimidin-4-amine is sourced from PubChem (CID 56949355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).