4-[5-(cyclopentylamino)-7-[[(2S)-oxolan-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide

C27H34N6O2 — CID 90176092

IUPAC4-[5-(cyclopentylamino)-7-[[(2S)-oxolan-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NC[C@@H]4CCCO4)cc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H34N6O2/c1-17-13-18(8-11-22(17)27(34)31-20-9-10-20)23-16-29-33-25(28-15-21-7-4-12-35-21)14-24(32-26(23)33)30-19-5-2-3-6-19/h8,11,13-14,16,19-21,28H,2-7,9-10,12,15H2,1H3,(H,30,32)(H,31,34)/t21-/m0/s1
InChIKeyCUWIJDDUEHEILH-NRFANRHFSA-N
MW474.61 g/mol
LogP4.54
Rot. Bonds8

About 4-[5-(cyclopentylamino)-7-[[(2S)-oxolan-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide

4-[5-(cyclopentylamino)-7-[[(2S)-oxolan-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide (PubChem CID 90176092) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 4-[5-(cyclopentylamino)-7-[[(2S)-oxolan-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide.

Molecular Properties

Compound Name4-[5-(cyclopentylamino)-7-[[(2S)-oxolan-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
PubChem CID90176092
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name4-[5-(cyclopentylamino)-7-[[(2S)-oxolan-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NC[C@@H]4CCCO4)cc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H34N6O2/c1-17-13-18(8-11-22(17)27(34)31-20-9-10-20)23-16-29-33-25(28-15-21-7-4-12-35-21)14-24(32-26(23)33)30-19-5-2-3-6-19/h8,11,13-14,16,19-21,28H,2-7,9-10,12,15H2,1H3,(H,30,32)(H,31,34)/t21-/m0/s1
InChIKeyCUWIJDDUEHEILH-NRFANRHFSA-N
XLogP4.54
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 90176199
N-cyclopropyl-4-[7-(cyclopropylmethylamino)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 90176127
N-cyclopropyl-2-methyl-4-[7-(oxan-4-ylmethylamino)-5-(oxetan-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
CID 90176149
4-[7-amino-5-(cyclopentylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 134569942
4-[5-[[(1S)-1-cyclopentyl-2-hydroxyethyl]amino]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 90176173
N-cyclopropyl-4-[7-(cyclopropylmethylamino)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 90176188
N-cyclopropyl-4-[5-(1,3-dihydroxypropan-2-ylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 90176150
N-cyclopropyl-4-[5-(2-hydroxypropylamino)-7-(oxolan-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 137395807
N-cyclopropyl-4-[5-[[(2S)-1-hydroxybutan-2-yl]amino]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 118458675
4-[5-(cyclopentylamino)-7-[[4-(hydroxymethyl)-4-bicyclo[5.1.0]oct-1(8)-enyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 144626424
4-[7-(cyclohexylmethylamino)-5-[cyclopentyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 137396249
4-[5-amino-7-(2-methoxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 137396527

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopentylamino)-7-[[(2S)-oxolan-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The IUPAC name of 4-[5-(cyclopentylamino)-7-[[(2S)-oxolan-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide (CID 90176092) is 4-[5-(cyclopentylamino)-7-[[(2S)-oxolan-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide.
What is the SMILES notation for 4-[5-(cyclopentylamino)-7-[[(2S)-oxolan-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The canonical SMILES for 4-[5-(cyclopentylamino)-7-[[(2S)-oxolan-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide is Cc1cc(-c2cnn3c(NC[C@@H]4CCCO4)cc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1.
What is the InChIKey of 4-[5-(cyclopentylamino)-7-[[(2S)-oxolan-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The InChIKey is CUWIJDDUEHEILH-NRFANRHFSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-17-13-18(8-11-22(17)27(34)31-20-9-10-20)23-16-29-33-25(28-15-21-7-4-12-35-21)14-24(32-26(23)33)30-19-5-2-3-6-19/h8,11,13-14,16,19-21,28H,2-7,9-10,12,15H2,1H3,(H,30,32)(H,31,34)/t21-/m0/s1.
What are the key properties of 4-[5-(cyclopentylamino)-7-[[(2S)-oxolan-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide?
4-[5-(cyclopentylamino)-7-[[(2S)-oxolan-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide has a molecular weight of 474.61 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclopentylamino)-7-[[(2S)-oxolan-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide is sourced from PubChem (CID 90176092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).