4-[2-[[1-[(1R)-2-[(2S,3S)-3-amino-3-cyano-2-methylpropyl]cyclopropyl]pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid

C22H22ClN7O2 — CID 167291236

IUPAC4-[2-[[1-[(1R)-2-[(2S,3S)-3-amino-3-cyano-2-methylpropyl]cyclopropyl]pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid
SMILESC[C@@H](CC1C[C@H]1n1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)O)cc3)n2)cn1)[C@H](N)C#N
InChIInChI=1S/C22H22ClN7O2/c1-12(18(25)8-24)6-15-7-19(15)30-11-16(9-27-30)28-22-26-10-17(23)20(29-22)13-2-4-14(5-3-13)21(31)32/h2-5,9-12,15,18-19H,6-7,25H2,1H3,(H,31,32)(H,26,28,29)/t12-,15?,18+,19+/m0/s1
InChIKeySCQMPEIFUGOMQF-AATJQMQPSA-N
MW451.92 g/mol
LogP3.87
Rot. Bonds8

About 4-[2-[[1-[(1R)-2-[(2S,3S)-3-amino-3-cyano-2-methylpropyl]cyclopropyl]pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid

4-[2-[[1-[(1R)-2-[(2S,3S)-3-amino-3-cyano-2-methylpropyl]cyclopropyl]pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid (PubChem CID 167291236) has the molecular formula C22H22ClN7O2 and a molecular weight of 451.92 g/mol. Its IUPAC name is 4-[2-[[1-[(1R)-2-[(2S,3S)-3-amino-3-cyano-2-methylpropyl]cyclopropyl]pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[1-[(1R)-2-[(2S,3S)-3-amino-3-cyano-2-methylpropyl]cyclopropyl]pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid
PubChem CID167291236
Molecular FormulaC22H22ClN7O2
Molecular Weight451.92 g/mol
Exact Mass451.15
IUPAC Name4-[2-[[1-[(1R)-2-[(2S,3S)-3-amino-3-cyano-2-methylpropyl]cyclopropyl]pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid
SMILESC[C@@H](CC1C[C@H]1n1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)O)cc3)n2)cn1)[C@H](N)C#N
InChIInChI=1S/C22H22ClN7O2/c1-12(18(25)8-24)6-15-7-19(15)30-11-16(9-27-30)28-22-26-10-17(23)20(29-22)13-2-4-14(5-3-13)21(31)32/h2-5,9-12,15,18-19H,6-7,25H2,1H3,(H,31,32)(H,26,28,29)/t12-,15?,18+,19+/m0/s1
InChIKeySCQMPEIFUGOMQF-AATJQMQPSA-N
XLogP3.87
TPSA142.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[1-[(1R)-2-[(2S,3S)-3-amino-3-cyano-2-methylpropyl]cyclopropyl]pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[(1R)-2-[(2S,3S)-3-amino-3-cyano-2-methylpropyl]cyclopropyl]pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[2-[[1-[(1R)-2-[(2S,3S)-3-amino-3-cyano-2-methylpropyl]cyclopropyl]pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid (CID 167291236) is 4-[2-[[1-[(1R)-2-[(2S,3S)-3-amino-3-cyano-2-methylpropyl]cyclopropyl]pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[[1-[(1R)-2-[(2S,3S)-3-amino-3-cyano-2-methylpropyl]cyclopropyl]pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[[1-[(1R)-2-[(2S,3S)-3-amino-3-cyano-2-methylpropyl]cyclopropyl]pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid is C[C@@H](CC1C[C@H]1n1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)O)cc3)n2)cn1)[C@H](N)C#N.
What is the InChIKey of 4-[2-[[1-[(1R)-2-[(2S,3S)-3-amino-3-cyano-2-methylpropyl]cyclopropyl]pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid?
The InChIKey is SCQMPEIFUGOMQF-AATJQMQPSA-N. The full InChI is InChI=1S/C22H22ClN7O2/c1-12(18(25)8-24)6-15-7-19(15)30-11-16(9-27-30)28-22-26-10-17(23)20(29-22)13-2-4-14(5-3-13)21(31)32/h2-5,9-12,15,18-19H,6-7,25H2,1H3,(H,31,32)(H,26,28,29)/t12-,15?,18+,19+/m0/s1.
What are the key properties of 4-[2-[[1-[(1R)-2-[(2S,3S)-3-amino-3-cyano-2-methylpropyl]cyclopropyl]pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid?
4-[2-[[1-[(1R)-2-[(2S,3S)-3-amino-3-cyano-2-methylpropyl]cyclopropyl]pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid has a molecular weight of 451.92 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-[(1R)-2-[(2S,3S)-3-amino-3-cyano-2-methylpropyl]cyclopropyl]pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 167291236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).