4-(6-aminopyrimidin-4-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide

C19H21N7O — CID 121498277

IUPAC4-(6-aminopyrimidin-4-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide
SMILESNc1cc(-c2ccc(C(=O)NCc3cc4n(n3)CCCNC4)cc2)ncn1
InChIInChI=1S/C19H21N7O/c20-18-9-17(23-12-24-18)13-2-4-14(5-3-13)19(27)22-10-15-8-16-11-21-6-1-7-26(16)25-15/h2-5,8-9,12,21H,1,6-7,10-11H2,(H,22,27)(H2,20,23,24)
InChIKeyOIPIMACTHNIRNS-UHFFFAOYSA-N
MW363.43 g/mol
LogP1.35
Rot. Bonds4

About 4-(6-aminopyrimidin-4-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide

4-(6-aminopyrimidin-4-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide (PubChem CID 121498277) has the molecular formula C19H21N7O and a molecular weight of 363.43 g/mol. Its IUPAC name is 4-(6-aminopyrimidin-4-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(6-aminopyrimidin-4-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide
PubChem CID121498277
Molecular FormulaC19H21N7O
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name4-(6-aminopyrimidin-4-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide
SMILESNc1cc(-c2ccc(C(=O)NCc3cc4n(n3)CCCNC4)cc2)ncn1
InChIInChI=1S/C19H21N7O/c20-18-9-17(23-12-24-18)13-2-4-14(5-3-13)19(27)22-10-15-8-16-11-21-6-1-7-26(16)25-15/h2-5,8-9,12,21H,1,6-7,10-11H2,(H,22,27)(H2,20,23,24)
InChIKeyOIPIMACTHNIRNS-UHFFFAOYSA-N
XLogP1.35
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1H-imidazol-2-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide;dihydrochloride
CID 154900753
N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)quinoxaline-6-carboxamide;hydrochloride
CID 154896836
2-hydroxy-3,5-di(propan-2-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide
CID 70706450
2-(2-chlorophenoxy)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide;hydrochloride
CID 154895981
5-(4-fluorophenyl)-2-hydroxy-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide
CID 167922139
1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-(2-thiophen-2-ylethyl)urea
CID 70726013
(3R)-1-[2-[[4-(6-aminopyrimidin-4-yl)benzoyl]amino]ethyl]piperidine-3-carboxamide
CID 126436789
N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 70704686
6,6-dimethyl-5-oxo-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)thiomorpholine-3-carboxamide
CID 74238297
3-(1,3-dihydroisoindol-2-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide
CID 70737714
2-phenyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 70736280
2-chloro-5-piperidin-1-yl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide
CID 70719066

Frequently Asked Questions

What is the IUPAC name of 4-(6-aminopyrimidin-4-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide?
The IUPAC name of 4-(6-aminopyrimidin-4-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide (CID 121498277) is 4-(6-aminopyrimidin-4-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-(6-aminopyrimidin-4-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide?
The canonical SMILES for 4-(6-aminopyrimidin-4-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide is Nc1cc(-c2ccc(C(=O)NCc3cc4n(n3)CCCNC4)cc2)ncn1.
What is the InChIKey of 4-(6-aminopyrimidin-4-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide?
The InChIKey is OIPIMACTHNIRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O/c20-18-9-17(23-12-24-18)13-2-4-14(5-3-13)19(27)22-10-15-8-16-11-21-6-1-7-26(16)25-15/h2-5,8-9,12,21H,1,6-7,10-11H2,(H,22,27)(H2,20,23,24).
What are the key properties of 4-(6-aminopyrimidin-4-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide?
4-(6-aminopyrimidin-4-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide has a molecular weight of 363.43 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-aminopyrimidin-4-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide is sourced from PubChem (CID 121498277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).