4-[1-(1-cyclopropylethyl)-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxylic acid

C28H32N8O2 — CID 155758937

IUPAC4-[1-(1-cyclopropylethyl)-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
SMILESCC(C1CC1)n1ncc2nc(N3CCN(C(=O)O)CC3)nc(N[C@@H](c3cnc4ccccc4c3)C3CC3)c21
InChIInChI=1S/C28H32N8O2/c1-17(18-6-7-18)36-25-23(16-30-36)31-27(34-10-12-35(13-11-34)28(37)38)33-26(25)32-24(19-8-9-19)21-14-20-4-2-3-5-22(20)29-15-21/h2-5,14-19,24H,6-13H2,1H3,(H,37,38)(H,31,32,33)/t17?,24-/m1/s1
InChIKeyPLWOOITXWVVMPW-FZYLFJGDSA-N
MW512.62 g/mol
LogP4.71
Rot. Bonds7

About 4-[1-(1-cyclopropylethyl)-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxylic acid

4-[1-(1-cyclopropylethyl)-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxylic acid (PubChem CID 155758937) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 4-[1-(1-cyclopropylethyl)-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(1-cyclopropylethyl)-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
PubChem CID155758937
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC Name4-[1-(1-cyclopropylethyl)-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
SMILESCC(C1CC1)n1ncc2nc(N3CCN(C(=O)O)CC3)nc(N[C@@H](c3cnc4ccccc4c3)C3CC3)c21
InChIInChI=1S/C28H32N8O2/c1-17(18-6-7-18)36-25-23(16-30-36)31-27(34-10-12-35(13-11-34)28(37)38)33-26(25)32-24(19-8-9-19)21-14-20-4-2-3-5-22(20)29-15-21/h2-5,14-19,24H,6-13H2,1H3,(H,37,38)(H,31,32,33)/t17?,24-/m1/s1
InChIKeyPLWOOITXWVVMPW-FZYLFJGDSA-N
XLogP4.71
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[1-(1-cyclopropylethyl)-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

4-[1-butan-2-yl-7-[[cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-sulfonamide
CID 137374892
4-[1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]-N'-cyanopiperazine-1-carboximidamide
CID 134393411
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
4-[1-butan-2-yl-7-(1-quinolin-3-ylethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
CID 138502920
1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carboxamide
CID 134393390
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-butan-2-yl-N-cyclopropyl-7-[[cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carboxamide
CID 137374885
1-butan-2-yl-N-cyclopropyl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carboxamide
CID 134393427
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
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-(quinolin-3-ylmethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
CID 134393368
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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-cyclopropylethyl)-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxylic acid?
The IUPAC name of 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) is 4-[1-(1-cyclopropylethyl)-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[1-(1-cyclopropylethyl)-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[1-(1-cyclopropylethyl)-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxylic acid is CC(C1CC1)n1ncc2nc(N3CCN(C(=O)O)CC3)nc(N[C@@H](c3cnc4ccccc4c3)C3CC3)c21.
What is the InChIKey of 4-[1-(1-cyclopropylethyl)-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxylic acid?
The InChIKey is PLWOOITXWVVMPW-FZYLFJGDSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-17(18-6-7-18)36-25-23(16-30-36)31-27(34-10-12-35(13-11-34)28(37)38)33-26(25)32-24(19-8-9-19)21-14-20-4-2-3-5-22(20)29-15-21/h2-5,14-19,24H,6-13H2,1H3,(H,37,38)(H,31,32,33)/t17?,24-/m1/s1.
What are the key properties of 4-[1-(1-cyclopropylethyl)-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxylic acid?
4-[1-(1-cyclopropylethyl)-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxylic acid has a molecular weight of 512.62 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-cyclopropylethyl)-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 155758937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).