N'-(2-amino-5-chloropyrimidin-4-yl)-N'-cyclopentyl-4-[[di(propan-2-yl)amino]methyl]benzohydrazide

C23H33ClN6O — CID 70300629

IUPACN'-(2-amino-5-chloropyrimidin-4-yl)-N'-cyclopentyl-4-[[di(propan-2-yl)amino]methyl]benzohydrazide
SMILESCC(C)N(Cc1ccc(C(=O)NN(c2nc(N)ncc2Cl)C2CCCC2)cc1)C(C)C
InChIInChI=1S/C23H33ClN6O/c1-15(2)29(16(3)4)14-17-9-11-18(12-10-17)22(31)28-30(19-7-5-6-8-19)21-20(24)13-26-23(25)27-21/h9-13,15-16,19H,5-8,14H2,1-4H3,(H,28,31)(H2,25,26,27)
InChIKeyMQWQJRJWJKSWTE-UHFFFAOYSA-N
MW445.01 g/mol
LogP4.43
Rot. Bonds8

About N'-(2-amino-5-chloropyrimidin-4-yl)-N'-cyclopentyl-4-[[di(propan-2-yl)amino]methyl]benzohydrazide

N'-(2-amino-5-chloropyrimidin-4-yl)-N'-cyclopentyl-4-[[di(propan-2-yl)amino]methyl]benzohydrazide (PubChem CID 70300629) has the molecular formula C23H33ClN6O and a molecular weight of 445.01 g/mol. Its IUPAC name is N'-(2-amino-5-chloropyrimidin-4-yl)-N'-cyclopentyl-4-[[di(propan-2-yl)amino]methyl]benzohydrazide.

Molecular Properties

Compound NameN'-(2-amino-5-chloropyrimidin-4-yl)-N'-cyclopentyl-4-[[di(propan-2-yl)amino]methyl]benzohydrazide
PubChem CID70300629
Molecular FormulaC23H33ClN6O
Molecular Weight445.01 g/mol
Exact Mass444.24
IUPAC NameN'-(2-amino-5-chloropyrimidin-4-yl)-N'-cyclopentyl-4-[[di(propan-2-yl)amino]methyl]benzohydrazide
SMILESCC(C)N(Cc1ccc(C(=O)NN(c2nc(N)ncc2Cl)C2CCCC2)cc1)C(C)C
InChIInChI=1S/C23H33ClN6O/c1-15(2)29(16(3)4)14-17-9-11-18(12-10-17)22(31)28-30(19-7-5-6-8-19)21-20(24)13-26-23(25)27-21/h9-13,15-16,19H,5-8,14H2,1-4H3,(H,28,31)(H2,25,26,27)
InChIKeyMQWQJRJWJKSWTE-UHFFFAOYSA-N
XLogP4.43
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.01
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-amino-5-chloropyrimidin-4-yl)-N'-cyclopentyl-4-[[di(propan-2-yl)amino]methyl]benzohydrazide?
The IUPAC name of N'-(2-amino-5-chloropyrimidin-4-yl)-N'-cyclopentyl-4-[[di(propan-2-yl)amino]methyl]benzohydrazide (CID 70300629) is N'-(2-amino-5-chloropyrimidin-4-yl)-N'-cyclopentyl-4-[[di(propan-2-yl)amino]methyl]benzohydrazide.
What is the SMILES notation for N'-(2-amino-5-chloropyrimidin-4-yl)-N'-cyclopentyl-4-[[di(propan-2-yl)amino]methyl]benzohydrazide?
The canonical SMILES for N'-(2-amino-5-chloropyrimidin-4-yl)-N'-cyclopentyl-4-[[di(propan-2-yl)amino]methyl]benzohydrazide is CC(C)N(Cc1ccc(C(=O)NN(c2nc(N)ncc2Cl)C2CCCC2)cc1)C(C)C.
What is the InChIKey of N'-(2-amino-5-chloropyrimidin-4-yl)-N'-cyclopentyl-4-[[di(propan-2-yl)amino]methyl]benzohydrazide?
The InChIKey is MQWQJRJWJKSWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN6O/c1-15(2)29(16(3)4)14-17-9-11-18(12-10-17)22(31)28-30(19-7-5-6-8-19)21-20(24)13-26-23(25)27-21/h9-13,15-16,19H,5-8,14H2,1-4H3,(H,28,31)(H2,25,26,27).
What are the key properties of N'-(2-amino-5-chloropyrimidin-4-yl)-N'-cyclopentyl-4-[[di(propan-2-yl)amino]methyl]benzohydrazide?
N'-(2-amino-5-chloropyrimidin-4-yl)-N'-cyclopentyl-4-[[di(propan-2-yl)amino]methyl]benzohydrazide has a molecular weight of 445.01 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-amino-5-chloropyrimidin-4-yl)-N'-cyclopentyl-4-[[di(propan-2-yl)amino]methyl]benzohydrazide is sourced from PubChem (CID 70300629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).