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

C22H20ClN9 — CID 170069109

IUPAC2,4-diamino-6-[[(1S)-1-(3-chloro-2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1cn2nc(C3CC3)c(Cl)c2nc1-c1ccccc1
InChIInChI=1S/C22H20ClN9/c1-11(27-20-14(9-24)19(25)29-22(26)30-20)15-10-32-21(16(23)18(31-32)13-7-8-13)28-17(15)12-5-3-2-4-6-12/h2-6,10-11,13H,7-8H2,1H3,(H5,25,26,27,29,30)/t11-/m0/s1
InChIKeyIQBNTAXASIMMAL-NSHDSACASA-N
MW445.92 g/mol
LogP3.93
Rot. Bonds5

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

2,4-diamino-6-[[(1S)-1-(3-chloro-2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 170069109) has the molecular formula C22H20ClN9 and a molecular weight of 445.92 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-(3-chloro-2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-(3-chloro-2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID170069109
Molecular FormulaC22H20ClN9
Molecular Weight445.92 g/mol
Exact Mass445.15
IUPAC Name2,4-diamino-6-[[(1S)-1-(3-chloro-2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1cn2nc(C3CC3)c(Cl)c2nc1-c1ccccc1
InChIInChI=1S/C22H20ClN9/c1-11(27-20-14(9-24)19(25)29-22(26)30-20)15-10-32-21(16(23)18(31-32)13-7-8-13)28-17(15)12-5-3-2-4-6-12/h2-6,10-11,13H,7-8H2,1H3,(H5,25,26,27,29,30)/t11-/m0/s1
InChIKeyIQBNTAXASIMMAL-NSHDSACASA-N
XLogP3.93
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 ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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-[[(S)-(3-chloro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
CID 170069213
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
6-[(1S)-1-[(2,6-diamino-5-ethynylpyrimidin-4-yl)amino]ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 170069199
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-[1-(3-chloro-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethylamino]pyrimidine-5-carbonitrile
CID 139410772
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
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-[[(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
4-amino-6-[[(1S)-1-(3-fluoro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 170069070
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-[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-[[(1S)-1-(3-chloro-2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 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) is 2,4-diamino-6-[[(1S)-1-(3-chloro-2-cyclopropyl-5-phenylpyrazolo[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-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-(3-chloro-2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1cn2nc(C3CC3)c(Cl)c2nc1-c1ccccc1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-(3-chloro-2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is IQBNTAXASIMMAL-NSHDSACASA-N. The full InChI is InChI=1S/C22H20ClN9/c1-11(27-20-14(9-24)19(25)29-22(26)30-20)15-10-32-21(16(23)18(31-32)13-7-8-13)28-17(15)12-5-3-2-4-6-12/h2-6,10-11,13H,7-8H2,1H3,(H5,25,26,27,29,30)/t11-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-(3-chloro-2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-(3-chloro-2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 445.92 g/mol, XLogP of 3.93, 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-[[(1S)-1-(3-chloro-2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 170069109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).