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

C28H31ClFN5O2 — CID 23725993

IUPACN-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-fluorobenzamide
SMILESCc1nn2c(=O)n(Cc3ccccc3)c([C@@H](C(C)C)N(CCCN)C(=O)c3ccc(F)cc3)cc2c1Cl
InChIInChI=1S/C28H31ClFN5O2/c1-18(2)26(33(15-7-14-31)27(36)21-10-12-22(30)13-11-21)24-16-23-25(29)19(3)32-35(23)28(37)34(24)17-20-8-5-4-6-9-20/h4-6,8-13,16,18,26H,7,14-15,17,31H2,1-3H3/t26-/m1/s1
InChIKeyVMRFUOUHEOFBBS-AREMUKBSSA-N
MW524.04 g/mol
LogP4.83
Rot. Bonds9

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

N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-fluorobenzamide (PubChem CID 23725993) has the molecular formula C28H31ClFN5O2 and a molecular weight of 524.04 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-fluorobenzamide
PubChem CID23725993
Molecular FormulaC28H31ClFN5O2
Molecular Weight524.04 g/mol
Exact Mass523.22
IUPAC NameN-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-fluorobenzamide
SMILESCc1nn2c(=O)n(Cc3ccccc3)c([C@@H](C(C)C)N(CCCN)C(=O)c3ccc(F)cc3)cc2c1Cl
InChIInChI=1S/C28H31ClFN5O2/c1-18(2)26(33(15-7-14-31)27(36)21-10-12-22(30)13-11-21)24-16-23-25(29)19(3)32-35(23)28(37)34(24)17-20-8-5-4-6-9-20/h4-6,8-13,16,18,26H,7,14-15,17,31H2,1-3H3/t26-/m1/s1
InChIKeyVMRFUOUHEOFBBS-AREMUKBSSA-N
XLogP4.83
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.04
LogP ≤ 54.83
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-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-fluorobenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-fluorobenzamide (CID 23725993) is N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-fluorobenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-fluorobenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-fluorobenzamide is Cc1nn2c(=O)n(Cc3ccccc3)c([C@@H](C(C)C)N(CCCN)C(=O)c3ccc(F)cc3)cc2c1Cl.
What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-fluorobenzamide?
The InChIKey is VMRFUOUHEOFBBS-AREMUKBSSA-N. The full InChI is InChI=1S/C28H31ClFN5O2/c1-18(2)26(33(15-7-14-31)27(36)21-10-12-22(30)13-11-21)24-16-23-25(29)19(3)32-35(23)28(37)34(24)17-20-8-5-4-6-9-20/h4-6,8-13,16,18,26H,7,14-15,17,31H2,1-3H3/t26-/m1/s1.
What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-fluorobenzamide?
N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-fluorobenzamide has a molecular weight of 524.04 g/mol, XLogP of 4.83, 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-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-fluorobenzamide is sourced from PubChem (CID 23725993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).