1-[4-[3-chloro-2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone

C25H29ClN8O — CID 134393400

IUPAC1-[4-[3-chloro-2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N[C@H](C)c3cnc4ccccc4c3)c3nn(C(C)C)c(Cl)c3n2)CC1
InChIInChI=1S/C25H29ClN8O/c1-15(2)34-23(26)21-22(31-34)24(30-25(29-21)33-11-9-32(10-12-33)17(4)35)28-16(3)19-13-18-7-5-6-8-20(18)27-14-19/h5-8,13-16H,9-12H2,1-4H3,(H,28,29,30)/t16-/m1/s1
InChIKeyQFWSFIHXZSPFGD-MRXNPFEDSA-N
MW493.02 g/mol
LogP4.45
Rot. Bonds5

About 1-[4-[3-chloro-2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone

1-[4-[3-chloro-2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone (PubChem CID 134393400) has the molecular formula C25H29ClN8O and a molecular weight of 493.02 g/mol. Its IUPAC name is 1-[4-[3-chloro-2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-chloro-2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
PubChem CID134393400
Molecular FormulaC25H29ClN8O
Molecular Weight493.02 g/mol
Exact Mass492.22
IUPAC Name1-[4-[3-chloro-2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N[C@H](C)c3cnc4ccccc4c3)c3nn(C(C)C)c(Cl)c3n2)CC1
InChIInChI=1S/C25H29ClN8O/c1-15(2)34-23(26)21-22(31-34)24(30-25(29-21)33-11-9-32(10-12-33)17(4)35)28-16(3)19-13-18-7-5-6-8-20(18)27-14-19/h5-8,13-16H,9-12H2,1-4H3,(H,28,29,30)/t16-/m1/s1
InChIKeyQFWSFIHXZSPFGD-MRXNPFEDSA-N
XLogP4.45
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.02
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[3-chloro-2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone;triiodovanadium
CID 158398831
1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-quinolin-3-ylethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90750837
1-[4-[1-butan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
CID 134393388
1-[4-[1-(2-methylpropyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
CID 134393320
(7R)-2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(1-quinolin-3-ylethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde
CID 174592614
1-[4-[4-methanimidoyl-5-(1-methoxypropan-2-ylamino)-6-[[(1R)-1-quinolin-3-ylethyl]amino]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 142317244
1-[4-[1-(oxan-4-ylmethyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
CID 134393328
4-[1-butan-2-yl-7-(1-quinolin-3-ylethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
CID 138502920
1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-quinolin-6-ylethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91369852
4-[1-(1-cyclopropylethyl)-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
CID 155758937
4-[1-[(2S)-butan-2-yl]-7-[(2-hydroxy-1-quinolin-3-ylethyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
CID 134393391
1-[4-[7-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91431003

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-chloro-2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone (CID 134393400) is 1-[4-[3-chloro-2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-chloro-2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-chloro-2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(N[C@H](C)c3cnc4ccccc4c3)c3nn(C(C)C)c(Cl)c3n2)CC1.
What is the InChIKey of 1-[4-[3-chloro-2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The InChIKey is QFWSFIHXZSPFGD-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H29ClN8O/c1-15(2)34-23(26)21-22(31-34)24(30-25(29-21)33-11-9-32(10-12-33)17(4)35)28-16(3)19-13-18-7-5-6-8-20(18)27-14-19/h5-8,13-16H,9-12H2,1-4H3,(H,28,29,30)/t16-/m1/s1.
What are the key properties of 1-[4-[3-chloro-2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone?
1-[4-[3-chloro-2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone has a molecular weight of 493.02 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134393400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).