2,4-diamino-6-[[(1S)-1-(3-chloro-2-methyl-5-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile

C18H16ClN9S — CID 170069201

IUPAC2,4-diamino-6-[[(1S)-1-(3-chloro-2-methyl-5-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1nn2cc([C@H](C)Nc3nc(N)nc(N)c3C#N)c(-c3ccsc3)nc2c1Cl
InChIInChI=1S/C18H16ClN9S/c1-8(23-16-11(5-20)15(21)25-18(22)26-16)12-6-28-17(13(19)9(2)27-28)24-14(12)10-3-4-29-7-10/h3-4,6-8H,1-2H3,(H5,21,22,23,25,26)/t8-/m0/s1
InChIKeyWMSOZUQXTZSJDA-QMMMGPOBSA-N
MW425.91 g/mol
LogP3.42
Rot. Bonds4

About 2,4-diamino-6-[[(1S)-1-(3-chloro-2-methyl-5-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1S)-1-(3-chloro-2-methyl-5-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 170069201) has the molecular formula C18H16ClN9S and a molecular weight of 425.91 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-(3-chloro-2-methyl-5-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-(3-chloro-2-methyl-5-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID170069201
Molecular FormulaC18H16ClN9S
Molecular Weight425.91 g/mol
Exact Mass425.09
IUPAC Name2,4-diamino-6-[[(1S)-1-(3-chloro-2-methyl-5-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1nn2cc([C@H](C)Nc3nc(N)nc(N)c3C#N)c(-c3ccsc3)nc2c1Cl
InChIInChI=1S/C18H16ClN9S/c1-8(23-16-11(5-20)15(21)25-18(22)26-16)12-6-28-17(13(19)9(2)27-28)24-14(12)10-3-4-29-7-10/h3-4,6-8H,1-2H3,(H5,21,22,23,25,26)/t8-/m0/s1
InChIKeyWMSOZUQXTZSJDA-QMMMGPOBSA-N
XLogP3.42
TPSA143.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2,4-diamino-6-[[(1S)-1-[3-chloro-5-(3-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 170069263
2,4-diamino-6-[[(1S)-1-(2,3-dichloro-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 170069123
2,4-diamino-6-[[(1S)-1-[3-chloro-5-(5-fluoro-6-methoxy-3-pyridinyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 170069390
4-amino-6-[[(1S)-1-[3-chloro-5-(3-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 170069265
2,4-diamino-6-[[(1S)-1-(3-chloro-2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 170069109
2,4-diamino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
CID 170069213
6-[(1S)-1-[(2,6-diamino-5-ethynylpyrimidin-4-yl)amino]ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 170069199
4-amino-6-[[(1S)-1-(3-fluoro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 170069070
4-amino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
CID 170069212
4-amino-6-[1-(3-chloro-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethylamino]pyrimidine-5-carbonitrile
CID 139410772
4-amino-6-[[(1S)-1-(11-phenyl-4-oxa-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-10-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 170069130
2,4-diamino-6-[[(1S)-1-(5-chloro-1-pyridin-3-ylpyrrolo[2,3-b]pyridin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 175581347

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-(3-chloro-2-methyl-5-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-(3-chloro-2-methyl-5-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 170069201) is 2,4-diamino-6-[[(1S)-1-(3-chloro-2-methyl-5-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-(3-chloro-2-methyl-5-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-(3-chloro-2-methyl-5-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile is Cc1nn2cc([C@H](C)Nc3nc(N)nc(N)c3C#N)c(-c3ccsc3)nc2c1Cl.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-(3-chloro-2-methyl-5-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is WMSOZUQXTZSJDA-QMMMGPOBSA-N. The full InChI is InChI=1S/C18H16ClN9S/c1-8(23-16-11(5-20)15(21)25-18(22)26-16)12-6-28-17(13(19)9(2)27-28)24-14(12)10-3-4-29-7-10/h3-4,6-8H,1-2H3,(H5,21,22,23,25,26)/t8-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-(3-chloro-2-methyl-5-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-(3-chloro-2-methyl-5-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 425.91 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1S)-1-(3-chloro-2-methyl-5-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 170069201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).