N-(3-aminopropyl)-N-[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]-4-methylbenzamide

C30H34ClN5O2 — CID 91305425

IUPACN-(3-aminopropyl)-N-[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2cc3c(Cl)c(C)nn3c(=O)n2Cc2ccccc2)C2CCC2)cc1
InChIInChI=1S/C30H34ClN5O2/c1-20-12-14-24(15-13-20)29(37)34(17-7-16-32)28(23-10-6-11-23)26-18-25-27(31)21(2)33-36(25)30(38)35(26)19-22-8-4-3-5-9-22/h3-5,8-9,12-15,18,23,28H,6-7,10-11,16-17,19,32H2,1-2H3
InChIKeyCHOMJGZHYKCEOC-UHFFFAOYSA-N
MW532.09 g/mol
LogP5.15
Rot. Bonds9

About N-(3-aminopropyl)-N-[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]-4-methylbenzamide (PubChem CID 91305425) has the molecular formula C30H34ClN5O2 and a molecular weight of 532.09 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]-4-methylbenzamide
PubChem CID91305425
Molecular FormulaC30H34ClN5O2
Molecular Weight532.09 g/mol
Exact Mass531.24
IUPAC NameN-(3-aminopropyl)-N-[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2cc3c(Cl)c(C)nn3c(=O)n2Cc2ccccc2)C2CCC2)cc1
InChIInChI=1S/C30H34ClN5O2/c1-20-12-14-24(15-13-20)29(37)34(17-7-16-32)28(23-10-6-11-23)26-18-25-27(31)21(2)33-36(25)30(38)35(26)19-22-8-4-3-5-9-22/h3-5,8-9,12-15,18,23,28H,6-7,10-11,16-17,19,32H2,1-2H3
InChIKeyCHOMJGZHYKCEOC-UHFFFAOYSA-N
XLogP5.15
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.09
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]-4-methylbenzamide (CID 91305425) is N-(3-aminopropyl)-N-[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]-4-methylbenzamide is Cc1ccc(C(=O)N(CCCN)C(c2cc3c(Cl)c(C)nn3c(=O)n2Cc2ccccc2)C2CCC2)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]-4-methylbenzamide?
The InChIKey is CHOMJGZHYKCEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O2/c1-20-12-14-24(15-13-20)29(37)34(17-7-16-32)28(23-10-6-11-23)26-18-25-27(31)21(2)33-36(25)30(38)35(26)19-22-8-4-3-5-9-22/h3-5,8-9,12-15,18,23,28H,6-7,10-11,16-17,19,32H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-N-[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]-4-methylbenzamide has a molecular weight of 532.09 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]-4-methylbenzamide is sourced from PubChem (CID 91305425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).