N-cyclopropyl-4-[7-[[4-(hydroxymethyl)oxan-4-yl]methylamino]-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide

C25H31N5O3 — CID 137396495

IUPACN-cyclopropyl-4-[7-[[4-(hydroxymethyl)oxan-4-yl]methylamino]-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
SMILESCc1cc(NCC2(CO)CCOCC2)n2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)c2n1
InChIInChI=1S/C25H31N5O3/c1-16-11-18(3-6-20(16)24(32)29-19-4-5-19)21-13-27-30-22(12-17(2)28-23(21)30)26-14-25(15-31)7-9-33-10-8-25/h3,6,11-13,19,26,31H,4-5,7-10,14-15H2,1-2H3,(H,29,32)
InChIKeyWABWOVODFRENGO-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.11
Rot. Bonds7

About N-cyclopropyl-4-[7-[[4-(hydroxymethyl)oxan-4-yl]methylamino]-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[7-[[4-(hydroxymethyl)oxan-4-yl]methylamino]-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide (PubChem CID 137396495) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is N-cyclopropyl-4-[7-[[4-(hydroxymethyl)oxan-4-yl]methylamino]-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[7-[[4-(hydroxymethyl)oxan-4-yl]methylamino]-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
PubChem CID137396495
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC NameN-cyclopropyl-4-[7-[[4-(hydroxymethyl)oxan-4-yl]methylamino]-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
SMILESCc1cc(NCC2(CO)CCOCC2)n2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)c2n1
InChIInChI=1S/C25H31N5O3/c1-16-11-18(3-6-20(16)24(32)29-19-4-5-19)21-13-27-30-22(12-17(2)28-23(21)30)26-14-25(15-31)7-9-33-10-8-25/h3,6,11-13,19,26,31H,4-5,7-10,14-15H2,1-2H3,(H,29,32)
InChIKeyWABWOVODFRENGO-UHFFFAOYSA-N
XLogP3.11
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-4-[7-(cyclopropylmethylamino)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 90176188
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
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-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 90176199
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-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 123760882
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-[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-[[(2S)-oxolan-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 90176092
4-[5-amino-7-(2-methoxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 137396527
N-cyclopropyl-4-[5-(2-hydroxypropylamino)-7-(oxolan-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 137395807

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[7-[[4-(hydroxymethyl)oxan-4-yl]methylamino]-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[7-[[4-(hydroxymethyl)oxan-4-yl]methylamino]-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide (CID 137396495) is N-cyclopropyl-4-[7-[[4-(hydroxymethyl)oxan-4-yl]methylamino]-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[7-[[4-(hydroxymethyl)oxan-4-yl]methylamino]-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[7-[[4-(hydroxymethyl)oxan-4-yl]methylamino]-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide is Cc1cc(NCC2(CO)CCOCC2)n2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)c2n1.
What is the InChIKey of N-cyclopropyl-4-[7-[[4-(hydroxymethyl)oxan-4-yl]methylamino]-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The InChIKey is WABWOVODFRENGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-16-11-18(3-6-20(16)24(32)29-19-4-5-19)21-13-27-30-22(12-17(2)28-23(21)30)26-14-25(15-31)7-9-33-10-8-25/h3,6,11-13,19,26,31H,4-5,7-10,14-15H2,1-2H3,(H,29,32).
What are the key properties of N-cyclopropyl-4-[7-[[4-(hydroxymethyl)oxan-4-yl]methylamino]-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[7-[[4-(hydroxymethyl)oxan-4-yl]methylamino]-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide has a molecular weight of 449.56 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[7-[[4-(hydroxymethyl)oxan-4-yl]methylamino]-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 137396495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).