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

C22H20ClN9 — CID 170069213

IUPAC2,4-diamino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1nn2cc([C@@H](Nc3nc(N)nc(N)c3C#N)C3CC3)c(-c3ccccc3)nc2c1Cl
InChIInChI=1S/C22H20ClN9/c1-11-16(23)21-28-18(12-5-3-2-4-6-12)15(10-32(21)31-11)17(13-7-8-13)27-20-14(9-24)19(25)29-22(26)30-20/h2-6,10,13,17H,7-8H2,1H3,(H5,25,26,27,29,30)/t17-/m0/s1
InChIKeyKKWZTCBTIKNKJJ-KRWDZBQOSA-N
MW445.92 g/mol
LogP3.75
Rot. Bonds5

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

2,4-diamino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 170069213) has the molecular formula C22H20ClN9 and a molecular weight of 445.92 g/mol. Its IUPAC name is 2,4-diamino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
PubChem CID170069213
Molecular FormulaC22H20ClN9
Molecular Weight445.92 g/mol
Exact Mass445.15
IUPAC Name2,4-diamino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1nn2cc([C@@H](Nc3nc(N)nc(N)c3C#N)C3CC3)c(-c3ccccc3)nc2c1Cl
InChIInChI=1S/C22H20ClN9/c1-11-16(23)21-28-18(12-5-3-2-4-6-12)15(10-32(21)31-11)17(13-7-8-13)27-20-14(9-24)19(25)29-22(26)30-20/h2-6,10,13,17H,7-8H2,1H3,(H5,25,26,27,29,30)/t17-/m0/s1
InChIKeyKKWZTCBTIKNKJJ-KRWDZBQOSA-N
XLogP3.75
TPSA143.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
CID 170069212
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-[[(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-(3-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 170069263
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
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-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-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-fluoro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 170069070
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-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 130418962

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile (CID 170069213) is 2,4-diamino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile is Cc1nn2cc([C@@H](Nc3nc(N)nc(N)c3C#N)C3CC3)c(-c3ccccc3)nc2c1Cl.
What is the InChIKey of 2,4-diamino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is KKWZTCBTIKNKJJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20ClN9/c1-11-16(23)21-28-18(12-5-3-2-4-6-12)15(10-32(21)31-11)17(13-7-8-13)27-20-14(9-24)19(25)29-22(26)30-20/h2-6,10,13,17H,7-8H2,1H3,(H5,25,26,27,29,30)/t17-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 445.92 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 170069213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).