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

C29H34FN5O2 — CID 23725357

IUPACN-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-fluoro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)[C@@H](c2cc3c(F)c(C)nn3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C29H34FN5O2/c1-19(2)27(33(16-8-15-31)28(36)23-13-11-20(3)12-14-23)25-17-24-26(30)21(4)32-35(24)29(37)34(25)18-22-9-6-5-7-10-22/h5-7,9-14,17,19,27H,8,15-16,18,31H2,1-4H3/t27-/m1/s1
InChIKeyZYSIVMYZTAMGFZ-HHHXNRCGSA-N
MW503.62 g/mol
LogP4.49
Rot. Bonds9

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

N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-fluoro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-methylbenzamide (PubChem CID 23725357) has the molecular formula C29H34FN5O2 and a molecular weight of 503.62 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-fluoro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-fluoro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-methylbenzamide
PubChem CID23725357
Molecular FormulaC29H34FN5O2
Molecular Weight503.62 g/mol
Exact Mass503.27
IUPAC NameN-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-fluoro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)[C@@H](c2cc3c(F)c(C)nn3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C29H34FN5O2/c1-19(2)27(33(16-8-15-31)28(36)23-13-11-20(3)12-14-23)25-17-24-26(30)21(4)32-35(24)29(37)34(25)18-22-9-6-5-7-10-22/h5-7,9-14,17,19,27H,8,15-16,18,31H2,1-4H3/t27-/m1/s1
InChIKeyZYSIVMYZTAMGFZ-HHHXNRCGSA-N
XLogP4.49
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.49
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-[(1R)-1-(6-benzyl-3-fluoro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-fluoro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-methylbenzamide (CID 23725357) is N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-fluoro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-fluoro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-fluoro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-methylbenzamide is Cc1ccc(C(=O)N(CCCN)[C@@H](c2cc3c(F)c(C)nn3c(=O)n2Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-fluoro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-methylbenzamide?
The InChIKey is ZYSIVMYZTAMGFZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H34FN5O2/c1-19(2)27(33(16-8-15-31)28(36)23-13-11-20(3)12-14-23)25-17-24-26(30)21(4)32-35(24)29(37)34(25)18-22-9-6-5-7-10-22/h5-7,9-14,17,19,27H,8,15-16,18,31H2,1-4H3/t27-/m1/s1.
What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-fluoro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-fluoro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-methylbenzamide has a molecular weight of 503.62 g/mol, XLogP of 4.49, 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-[(1R)-1-(6-benzyl-3-fluoro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-methylbenzamide is sourced from PubChem (CID 23725357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).