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

C21H20ClN9O — CID 170069263

IUPAC2,4-diamino-6-[[(1S)-1-[3-chloro-5-(3-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCOc1cccc(-c2nc3c(Cl)c(C)nn3cc2[C@H](C)Nc2nc(N)nc(N)c2C#N)c1
InChIInChI=1S/C21H20ClN9O/c1-10(26-19-14(8-23)18(24)28-21(25)29-19)15-9-31-20(16(22)11(2)30-31)27-17(15)12-5-4-6-13(7-12)32-3/h4-7,9-10H,1-3H3,(H5,24,25,26,28,29)/t10-/m0/s1
InChIKeyMGAWRSSOQWOTMJ-JTQLQIEISA-N
MW449.91 g/mol
LogP3.37
Rot. Bonds5

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

2,4-diamino-6-[[(1S)-1-[3-chloro-5-(3-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 170069263) has the molecular formula C21H20ClN9O and a molecular weight of 449.91 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[3-chloro-5-(3-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-[3-chloro-5-(3-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID170069263
Molecular FormulaC21H20ClN9O
Molecular Weight449.91 g/mol
Exact Mass449.15
IUPAC Name2,4-diamino-6-[[(1S)-1-[3-chloro-5-(3-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCOc1cccc(-c2nc3c(Cl)c(C)nn3cc2[C@H](C)Nc2nc(N)nc(N)c2C#N)c1
InChIInChI=1S/C21H20ClN9O/c1-10(26-19-14(8-23)18(24)28-21(25)29-19)15-9-31-20(16(22)11(2)30-31)27-17(15)12-5-4-6-13(7-12)32-3/h4-7,9-10H,1-3H3,(H5,24,25,26,28,29)/t10-/m0/s1
InChIKeyMGAWRSSOQWOTMJ-JTQLQIEISA-N
XLogP3.37
TPSA153.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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
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-(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-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
2,4-diamino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 130418962
2-amino-6-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-methylpyridine-3-carbonitrile
CID 3322466

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-[3-chloro-5-(3-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 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) is 2,4-diamino-6-[[(1S)-1-[3-chloro-5-(3-methoxyphenyl)-2-methylpyrazolo[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-5-(3-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[3-chloro-5-(3-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile is COc1cccc(-c2nc3c(Cl)c(C)nn3cc2[C@H](C)Nc2nc(N)nc(N)c2C#N)c1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[3-chloro-5-(3-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is MGAWRSSOQWOTMJ-JTQLQIEISA-N. The full InChI is InChI=1S/C21H20ClN9O/c1-10(26-19-14(8-23)18(24)28-21(25)29-19)15-9-31-20(16(22)11(2)30-31)27-17(15)12-5-4-6-13(7-12)32-3/h4-7,9-10H,1-3H3,(H5,24,25,26,28,29)/t10-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[3-chloro-5-(3-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[3-chloro-5-(3-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 449.91 g/mol, XLogP of 3.37, 5 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-5-(3-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 170069263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).