N-cyclopropyl-4-[5-(1,3-dihydroxypropan-2-ylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide

C26H34N6O4 — CID 90176150

IUPACN-cyclopropyl-4-[5-(1,3-dihydroxypropan-2-ylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4CCOCC4)cc(NC(CO)CO)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C26H34N6O4/c1-16-10-18(2-5-21(16)26(35)30-19-3-4-19)22-13-28-32-24(27-12-17-6-8-36-9-7-17)11-23(31-25(22)32)29-20(14-33)15-34/h2,5,10-11,13,17,19-20,27,33-34H,3-4,6-9,12,14-15H2,1H3,(H,29,31)(H,30,35)
InChIKeyINYCFHFLOLVFJQ-UHFFFAOYSA-N
MW494.60 g/mol
LogP2.20
Rot. Bonds10

About N-cyclopropyl-4-[5-(1,3-dihydroxypropan-2-ylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[5-(1,3-dihydroxypropan-2-ylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide (PubChem CID 90176150) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-cyclopropyl-4-[5-(1,3-dihydroxypropan-2-ylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[5-(1,3-dihydroxypropan-2-ylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
PubChem CID90176150
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC NameN-cyclopropyl-4-[5-(1,3-dihydroxypropan-2-ylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4CCOCC4)cc(NC(CO)CO)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C26H34N6O4/c1-16-10-18(2-5-21(16)26(35)30-19-3-4-19)22-13-28-32-24(27-12-17-6-8-36-9-7-17)11-23(31-25(22)32)29-20(14-33)15-34/h2,5,10-11,13,17,19-20,27,33-34H,3-4,6-9,12,14-15H2,1H3,(H,29,31)(H,30,35)
InChIKeyINYCFHFLOLVFJQ-UHFFFAOYSA-N
XLogP2.20
TPSA133.04 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

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-[[(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-2-methyl-4-[7-(oxan-4-ylmethylamino)-5-(oxetan-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
CID 90176149
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-4-[5-(2-hydroxypropylamino)-7-(oxolan-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 137395807
N-cyclopropyl-4-[5-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 123760882
N-cyclopropyl-4-[7-(cyclopropylmethylamino)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 90176188
4-[5-(cyclopentylamino)-7-[[(2S)-oxolan-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 90176092
N-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
CID 90176099
4-[7-(cyclohexylmethylamino)-5-[cyclopentyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 137396249
N-cyclopropyl-4-[7-[[4-(hydroxymethyl)oxan-4-yl]methylamino]-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 137396495

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[5-(1,3-dihydroxypropan-2-ylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[5-(1,3-dihydroxypropan-2-ylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide (CID 90176150) is N-cyclopropyl-4-[5-(1,3-dihydroxypropan-2-ylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[5-(1,3-dihydroxypropan-2-ylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[5-(1,3-dihydroxypropan-2-ylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnn3c(NCC4CCOCC4)cc(NC(CO)CO)nc23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[5-(1,3-dihydroxypropan-2-ylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The InChIKey is INYCFHFLOLVFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4/c1-16-10-18(2-5-21(16)26(35)30-19-3-4-19)22-13-28-32-24(27-12-17-6-8-36-9-7-17)11-23(31-25(22)32)29-20(14-33)15-34/h2,5,10-11,13,17,19-20,27,33-34H,3-4,6-9,12,14-15H2,1H3,(H,29,31)(H,30,35).
What are the key properties of N-cyclopropyl-4-[5-(1,3-dihydroxypropan-2-ylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[5-(1,3-dihydroxypropan-2-ylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide has a molecular weight of 494.60 g/mol, XLogP of 2.20, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[5-(1,3-dihydroxypropan-2-ylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 90176150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).