N-(4-methoxyphenyl)-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide;3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine

C45H39N11O3 — CID 159643619

IUPACN-(4-methoxyphenyl)-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide;3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCOc1ccc(-c2cnn3ccc(NCc4cccnc4)nc23)cc1.COc1ccc(NC(=O)c2ccc(-c3cnn4ccc(NCc5cccnc5)nc34)cc2)cc1
InChIInChI=1S/C26H22N6O2.C19H17N5O/c1-34-22-10-8-21(9-11-22)30-26(33)20-6-4-19(5-7-20)23-17-29-32-14-12-24(31-25(23)32)28-16-18-3-2-13-27-15-18;1-25-16-6-4-15(5-7-16)17-13-22-24-10-8-18(23-19(17)24)21-12-14-3-2-9-20-11-14/h2-15,17H,16H2,1H3,(H,28,31)(H,30,33);2-11,13H,12H2,1H3,(H,21,23)
InChIKeyMQRHDQOXUVWHAJ-UHFFFAOYSA-N
MW781.88 g/mol
LogP8.08
Rot. Bonds12

About N-(4-methoxyphenyl)-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide;3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine

N-(4-methoxyphenyl)-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide;3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 159643619) has the molecular formula C45H39N11O3 and a molecular weight of 781.88 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide;3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide;3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID159643619
Molecular FormulaC45H39N11O3
Molecular Weight781.88 g/mol
Exact Mass781.32
IUPAC NameN-(4-methoxyphenyl)-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide;3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCOc1ccc(-c2cnn3ccc(NCc4cccnc4)nc23)cc1.COc1ccc(NC(=O)c2ccc(-c3cnn4ccc(NCc5cccnc5)nc34)cc2)cc1
InChIInChI=1S/C26H22N6O2.C19H17N5O/c1-34-22-10-8-21(9-11-22)30-26(33)20-6-4-19(5-7-20)23-17-29-32-14-12-24(31-25(23)32)28-16-18-3-2-13-27-15-18;1-25-16-6-4-15(5-7-16)17-13-22-24-10-8-18(23-19(17)24)21-12-14-3-2-9-20-11-14/h2-15,17H,16H2,1H3,(H,28,31)(H,30,33);2-11,13H,12H2,1H3,(H,21,23)
InChIKeyMQRHDQOXUVWHAJ-UHFFFAOYSA-N
XLogP8.08
TPSA157.78 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.88
LogP ≤ 58.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Related Compounds

4-methoxy-N-[4-(pyridin-3-ylmethylamino)phenyl]benzamide
CID 112983018
N-(4-chlorophenyl)-5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063211
3-(2,6-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 59662416
N-(4-methoxyphenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxamide
CID 109259038
N-(3-carbamoylphenyl)-5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66677517
N-(3-hydroxyphenyl)-5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063125
3-(2-phenoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 59662344
(E)-3-[3-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid
CID 59662412
methyl 4-[[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-1-carboxylate
CID 58063032
N-(4-tert-butylphenyl)-6-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109157873
N-(4-acetamidophenyl)-6-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109157895
2-[(4-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 991450

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide;3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of N-(4-methoxyphenyl)-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide;3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine (CID 159643619) is N-(4-methoxyphenyl)-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide;3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide;3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for N-(4-methoxyphenyl)-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide;3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine is COc1ccc(-c2cnn3ccc(NCc4cccnc4)nc23)cc1.COc1ccc(NC(=O)c2ccc(-c3cnn4ccc(NCc5cccnc5)nc34)cc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide;3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is MQRHDQOXUVWHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2.C19H17N5O/c1-34-22-10-8-21(9-11-22)30-26(33)20-6-4-19(5-7-20)23-17-29-32-14-12-24(31-25(23)32)28-16-18-3-2-13-27-15-18;1-25-16-6-4-15(5-7-16)17-13-22-24-10-8-18(23-19(17)24)21-12-14-3-2-9-20-11-14/h2-15,17H,16H2,1H3,(H,28,31)(H,30,33);2-11,13H,12H2,1H3,(H,21,23).
What are the key properties of N-(4-methoxyphenyl)-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide;3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine?
N-(4-methoxyphenyl)-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide;3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 781.88 g/mol, XLogP of 8.08, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide;3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 159643619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).