N-cyclopropyl-6-methyl-7-[1-(propan-2-ylamino)phthalazin-6-yl]-1,2-benzoxazol-3-amine

C22H23N5O — CID 44568820

IUPACN-cyclopropyl-6-methyl-7-[1-(propan-2-ylamino)phthalazin-6-yl]-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(NC3CC3)noc2c1-c1ccc2c(NC(C)C)nncc2c1
InChIInChI=1S/C22H23N5O/c1-12(2)24-21-17-9-5-14(10-15(17)11-23-26-21)19-13(3)4-8-18-20(19)28-27-22(18)25-16-6-7-16/h4-5,8-12,16H,6-7H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyDYSGCGRDHIJLBK-UHFFFAOYSA-N
MW373.46 g/mol
LogP5.14
Rot. Bonds5

About N-cyclopropyl-6-methyl-7-[1-(propan-2-ylamino)phthalazin-6-yl]-1,2-benzoxazol-3-amine

N-cyclopropyl-6-methyl-7-[1-(propan-2-ylamino)phthalazin-6-yl]-1,2-benzoxazol-3-amine (PubChem CID 44568820) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is N-cyclopropyl-6-methyl-7-[1-(propan-2-ylamino)phthalazin-6-yl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound NameN-cyclopropyl-6-methyl-7-[1-(propan-2-ylamino)phthalazin-6-yl]-1,2-benzoxazol-3-amine
PubChem CID44568820
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC NameN-cyclopropyl-6-methyl-7-[1-(propan-2-ylamino)phthalazin-6-yl]-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(NC3CC3)noc2c1-c1ccc2c(NC(C)C)nncc2c1
InChIInChI=1S/C22H23N5O/c1-12(2)24-21-17-9-5-14(10-15(17)11-23-26-21)19-13(3)4-8-18-20(19)28-27-22(18)25-16-6-7-16/h4-5,8-12,16H,6-7H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyDYSGCGRDHIJLBK-UHFFFAOYSA-N
XLogP5.14
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.46
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-methyl-7-[1-(propan-2-ylamino)phthalazin-6-yl]-1,2-benzoxazol-3-amine?
The IUPAC name of N-cyclopropyl-6-methyl-7-[1-(propan-2-ylamino)phthalazin-6-yl]-1,2-benzoxazol-3-amine (CID 44568820) is N-cyclopropyl-6-methyl-7-[1-(propan-2-ylamino)phthalazin-6-yl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for N-cyclopropyl-6-methyl-7-[1-(propan-2-ylamino)phthalazin-6-yl]-1,2-benzoxazol-3-amine?
The canonical SMILES for N-cyclopropyl-6-methyl-7-[1-(propan-2-ylamino)phthalazin-6-yl]-1,2-benzoxazol-3-amine is Cc1ccc2c(NC3CC3)noc2c1-c1ccc2c(NC(C)C)nncc2c1.
What is the InChIKey of N-cyclopropyl-6-methyl-7-[1-(propan-2-ylamino)phthalazin-6-yl]-1,2-benzoxazol-3-amine?
The InChIKey is DYSGCGRDHIJLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-12(2)24-21-17-9-5-14(10-15(17)11-23-26-21)19-13(3)4-8-18-20(19)28-27-22(18)25-16-6-7-16/h4-5,8-12,16H,6-7H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-cyclopropyl-6-methyl-7-[1-(propan-2-ylamino)phthalazin-6-yl]-1,2-benzoxazol-3-amine?
N-cyclopropyl-6-methyl-7-[1-(propan-2-ylamino)phthalazin-6-yl]-1,2-benzoxazol-3-amine has a molecular weight of 373.46 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-6-methyl-7-[1-(propan-2-ylamino)phthalazin-6-yl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 44568820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).