3-[4-(cyclohexylmethylamino)phenyl]-N-[3-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

C33H41N7O2 — CID 58628656

IUPAC3-[4-(cyclohexylmethylamino)phenyl]-N-[3-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESO=C(Nc1cccc(N2CCN(CCCO)CC2)c1)c1ccn2ncc(-c3ccc(NCC4CCCCC4)cc3)c2n1
InChIInChI=1S/C33H41N7O2/c41-21-5-15-38-17-19-39(20-18-38)29-9-4-8-28(22-29)36-33(42)31-14-16-40-32(37-31)30(24-35-40)26-10-12-27(13-11-26)34-23-25-6-2-1-3-7-25/h4,8-14,16,22,24-25,34,41H,1-3,5-7,15,17-21,23H2,(H,36,42)
InChIKeyNNAYANPXMLRRMC-UHFFFAOYSA-N
MW567.74 g/mol
LogP5.15
Rot. Bonds10

About 3-[4-(cyclohexylmethylamino)phenyl]-N-[3-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

3-[4-(cyclohexylmethylamino)phenyl]-N-[3-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 58628656) has the molecular formula C33H41N7O2 and a molecular weight of 567.74 g/mol. Its IUPAC name is 3-[4-(cyclohexylmethylamino)phenyl]-N-[3-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[4-(cyclohexylmethylamino)phenyl]-N-[3-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID58628656
Molecular FormulaC33H41N7O2
Molecular Weight567.74 g/mol
Exact Mass567.33
IUPAC Name3-[4-(cyclohexylmethylamino)phenyl]-N-[3-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESO=C(Nc1cccc(N2CCN(CCCO)CC2)c1)c1ccn2ncc(-c3ccc(NCC4CCCCC4)cc3)c2n1
InChIInChI=1S/C33H41N7O2/c41-21-5-15-38-17-19-39(20-18-38)29-9-4-8-28(22-29)36-33(42)31-14-16-40-32(37-31)30(24-35-40)26-10-12-27(13-11-26)34-23-25-6-2-1-3-7-25/h4,8-14,16,22,24-25,34,41H,1-3,5-7,15,17-21,23H2,(H,36,42)
InChIKeyNNAYANPXMLRRMC-UHFFFAOYSA-N
XLogP5.15
TPSA98.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.74
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3-chlorophenyl)-N-[3-[4-(2-phenylethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628721
3-[4-(benzylamino)phenyl]-N-(3-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628526
3-(3,5-dichlorophenyl)-N-(3-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628739
3-[4-(benzylamino)phenyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628881
3-(3-chlorophenyl)-N-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628701
3-(3-aminophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628472
3-(3-fluorophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628646
3-(3-chlorophenyl)-N-[2-(3-piperazin-1-ylpropoxy)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;dihydrochloride
CID 162329103
3-(3-chlorophenyl)-N-(3-methyl-4-piperidin-4-yloxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628643
N-(cyclohexylmethyl)-3-pyrrol-1-ylaniline
CID 43733000
2-(4-chlorophenyl)-N-(3-piperidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 167899542
11-(4-hydroxybutyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one
CID 136981041

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexylmethylamino)phenyl]-N-[3-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of 3-[4-(cyclohexylmethylamino)phenyl]-N-[3-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 58628656) is 3-[4-(cyclohexylmethylamino)phenyl]-N-[3-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[4-(cyclohexylmethylamino)phenyl]-N-[3-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for 3-[4-(cyclohexylmethylamino)phenyl]-N-[3-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is O=C(Nc1cccc(N2CCN(CCCO)CC2)c1)c1ccn2ncc(-c3ccc(NCC4CCCCC4)cc3)c2n1.
What is the InChIKey of 3-[4-(cyclohexylmethylamino)phenyl]-N-[3-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is NNAYANPXMLRRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O2/c41-21-5-15-38-17-19-39(20-18-38)29-9-4-8-28(22-29)36-33(42)31-14-16-40-32(37-31)30(24-35-40)26-10-12-27(13-11-26)34-23-25-6-2-1-3-7-25/h4,8-14,16,22,24-25,34,41H,1-3,5-7,15,17-21,23H2,(H,36,42).
What are the key properties of 3-[4-(cyclohexylmethylamino)phenyl]-N-[3-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
3-[4-(cyclohexylmethylamino)phenyl]-N-[3-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 567.74 g/mol, XLogP of 5.15, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexylmethylamino)phenyl]-N-[3-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 58628656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).