4-chloro-N-cyclopropyl-3-[1-(propan-2-ylamino)phthalazin-6-yl]benzamide

C21H21ClN4O — CID 67020510

IUPAC4-chloro-N-cyclopropyl-3-[1-(propan-2-ylamino)phthalazin-6-yl]benzamide
SMILESCC(C)Nc1nncc2cc(-c3cc(C(=O)NC4CC4)ccc3Cl)ccc12
InChIInChI=1S/C21H21ClN4O/c1-12(2)24-20-17-7-3-13(9-15(17)11-23-26-20)18-10-14(4-8-19(18)22)21(27)25-16-5-6-16/h3-4,7-12,16H,5-6H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyAPNLOKHIWVUBSZ-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.66
Rot. Bonds5

About 4-chloro-N-cyclopropyl-3-[1-(propan-2-ylamino)phthalazin-6-yl]benzamide

4-chloro-N-cyclopropyl-3-[1-(propan-2-ylamino)phthalazin-6-yl]benzamide (PubChem CID 67020510) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 4-chloro-N-cyclopropyl-3-[1-(propan-2-ylamino)phthalazin-6-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-cyclopropyl-3-[1-(propan-2-ylamino)phthalazin-6-yl]benzamide
PubChem CID67020510
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name4-chloro-N-cyclopropyl-3-[1-(propan-2-ylamino)phthalazin-6-yl]benzamide
SMILESCC(C)Nc1nncc2cc(-c3cc(C(=O)NC4CC4)ccc3Cl)ccc12
InChIInChI=1S/C21H21ClN4O/c1-12(2)24-20-17-7-3-13(9-15(17)11-23-26-20)18-10-14(4-8-19(18)22)21(27)25-16-5-6-16/h3-4,7-12,16H,5-6H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyAPNLOKHIWVUBSZ-UHFFFAOYSA-N
XLogP4.66
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclopropyl-3-[1-(propan-2-ylamino)phthalazin-6-yl]benzamide?
The IUPAC name of 4-chloro-N-cyclopropyl-3-[1-(propan-2-ylamino)phthalazin-6-yl]benzamide (CID 67020510) is 4-chloro-N-cyclopropyl-3-[1-(propan-2-ylamino)phthalazin-6-yl]benzamide.
What is the SMILES notation for 4-chloro-N-cyclopropyl-3-[1-(propan-2-ylamino)phthalazin-6-yl]benzamide?
The canonical SMILES for 4-chloro-N-cyclopropyl-3-[1-(propan-2-ylamino)phthalazin-6-yl]benzamide is CC(C)Nc1nncc2cc(-c3cc(C(=O)NC4CC4)ccc3Cl)ccc12.
What is the InChIKey of 4-chloro-N-cyclopropyl-3-[1-(propan-2-ylamino)phthalazin-6-yl]benzamide?
The InChIKey is APNLOKHIWVUBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-12(2)24-20-17-7-3-13(9-15(17)11-23-26-20)18-10-14(4-8-19(18)22)21(27)25-16-5-6-16/h3-4,7-12,16H,5-6H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 4-chloro-N-cyclopropyl-3-[1-(propan-2-ylamino)phthalazin-6-yl]benzamide?
4-chloro-N-cyclopropyl-3-[1-(propan-2-ylamino)phthalazin-6-yl]benzamide has a molecular weight of 380.88 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-cyclopropyl-3-[1-(propan-2-ylamino)phthalazin-6-yl]benzamide is sourced from PubChem (CID 67020510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).