5-[[7-[3-fluoro-4-(3-morpholin-4-yloxiran-2-yl)phenyl]-1,3-benzoxazol-2-yl]amino]-2-(4-methylpiperazin-1-yl)benzonitrile

C31H31FN6O3 — CID 143641461

IUPAC5-[[7-[3-fluoro-4-(3-morpholin-4-yloxiran-2-yl)phenyl]-1,3-benzoxazol-2-yl]amino]-2-(4-methylpiperazin-1-yl)benzonitrile
SMILESCN1CCN(c2ccc(Nc3nc4cccc(-c5ccc(C6OC6N6CCOCC6)c(F)c5)c4o3)cc2C#N)CC1
InChIInChI=1S/C31H31FN6O3/c1-36-9-11-37(12-10-36)27-8-6-22(17-21(27)19-33)34-31-35-26-4-2-3-23(28(26)41-31)20-5-7-24(25(32)18-20)29-30(40-29)38-13-15-39-16-14-38/h2-8,17-18,29-30H,9-16H2,1H3,(H,34,35)
InChIKeyBAAJHFGWIRPITC-UHFFFAOYSA-N
MW554.63 g/mol
LogP4.73
Rot. Bonds6

About 5-[[7-[3-fluoro-4-(3-morpholin-4-yloxiran-2-yl)phenyl]-1,3-benzoxazol-2-yl]amino]-2-(4-methylpiperazin-1-yl)benzonitrile

5-[[7-[3-fluoro-4-(3-morpholin-4-yloxiran-2-yl)phenyl]-1,3-benzoxazol-2-yl]amino]-2-(4-methylpiperazin-1-yl)benzonitrile (PubChem CID 143641461) has the molecular formula C31H31FN6O3 and a molecular weight of 554.63 g/mol. Its IUPAC name is 5-[[7-[3-fluoro-4-(3-morpholin-4-yloxiran-2-yl)phenyl]-1,3-benzoxazol-2-yl]amino]-2-(4-methylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-[[7-[3-fluoro-4-(3-morpholin-4-yloxiran-2-yl)phenyl]-1,3-benzoxazol-2-yl]amino]-2-(4-methylpiperazin-1-yl)benzonitrile
PubChem CID143641461
Molecular FormulaC31H31FN6O3
Molecular Weight554.63 g/mol
Exact Mass554.24
IUPAC Name5-[[7-[3-fluoro-4-(3-morpholin-4-yloxiran-2-yl)phenyl]-1,3-benzoxazol-2-yl]amino]-2-(4-methylpiperazin-1-yl)benzonitrile
SMILESCN1CCN(c2ccc(Nc3nc4cccc(-c5ccc(C6OC6N6CCOCC6)c(F)c5)c4o3)cc2C#N)CC1
InChIInChI=1S/C31H31FN6O3/c1-36-9-11-37(12-10-36)27-8-6-22(17-21(27)19-33)34-31-35-26-4-2-3-23(28(26)41-31)20-5-7-24(25(32)18-20)29-30(40-29)38-13-15-39-16-14-38/h2-8,17-18,29-30H,9-16H2,1H3,(H,34,35)
InChIKeyBAAJHFGWIRPITC-UHFFFAOYSA-N
XLogP4.73
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-(3-methyl-4-morpholin-4-ylphenyl)-1,3-benzoxazol-2-amine
CID 59144244
[4-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]-morpholin-4-ylmethanone
CID 59144249
7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-2-amine
CID 59144297
2-[4-[2-[4-(4-cyclopropylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]phenyl]-2-methyl-1-morpholin-4-ylpropan-1-one
CID 59144219
7-(3-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1,3-benzoxazol-2-amine
CID 24801484
[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone
CID 59144237
[4-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone
CID 59144269
2-(4-morpholin-4-ylpiperidin-1-yl)-5-(quinolin-2-ylamino)benzonitrile
CID 86580985
4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N,2-dimethylbenzamide
CID 46865430
7-(3-aminophenyl)-N-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazol-2-amine
CID 24801647
3-[2-(3-methoxy-4-piperazin-1-ylanilino)-1,3-benzoxazol-7-yl]benzamide
CID 171348432
N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-(2,3-dimethyl-4-methylsulfonylphenyl)-1,3-benzoxazol-2-amine
CID 67457233

Frequently Asked Questions

What is the IUPAC name of 5-[[7-[3-fluoro-4-(3-morpholin-4-yloxiran-2-yl)phenyl]-1,3-benzoxazol-2-yl]amino]-2-(4-methylpiperazin-1-yl)benzonitrile?
The IUPAC name of 5-[[7-[3-fluoro-4-(3-morpholin-4-yloxiran-2-yl)phenyl]-1,3-benzoxazol-2-yl]amino]-2-(4-methylpiperazin-1-yl)benzonitrile (CID 143641461) is 5-[[7-[3-fluoro-4-(3-morpholin-4-yloxiran-2-yl)phenyl]-1,3-benzoxazol-2-yl]amino]-2-(4-methylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 5-[[7-[3-fluoro-4-(3-morpholin-4-yloxiran-2-yl)phenyl]-1,3-benzoxazol-2-yl]amino]-2-(4-methylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 5-[[7-[3-fluoro-4-(3-morpholin-4-yloxiran-2-yl)phenyl]-1,3-benzoxazol-2-yl]amino]-2-(4-methylpiperazin-1-yl)benzonitrile is CN1CCN(c2ccc(Nc3nc4cccc(-c5ccc(C6OC6N6CCOCC6)c(F)c5)c4o3)cc2C#N)CC1.
What is the InChIKey of 5-[[7-[3-fluoro-4-(3-morpholin-4-yloxiran-2-yl)phenyl]-1,3-benzoxazol-2-yl]amino]-2-(4-methylpiperazin-1-yl)benzonitrile?
The InChIKey is BAAJHFGWIRPITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O3/c1-36-9-11-37(12-10-36)27-8-6-22(17-21(27)19-33)34-31-35-26-4-2-3-23(28(26)41-31)20-5-7-24(25(32)18-20)29-30(40-29)38-13-15-39-16-14-38/h2-8,17-18,29-30H,9-16H2,1H3,(H,34,35).
What are the key properties of 5-[[7-[3-fluoro-4-(3-morpholin-4-yloxiran-2-yl)phenyl]-1,3-benzoxazol-2-yl]amino]-2-(4-methylpiperazin-1-yl)benzonitrile?
5-[[7-[3-fluoro-4-(3-morpholin-4-yloxiran-2-yl)phenyl]-1,3-benzoxazol-2-yl]amino]-2-(4-methylpiperazin-1-yl)benzonitrile has a molecular weight of 554.63 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-[3-fluoro-4-(3-morpholin-4-yloxiran-2-yl)phenyl]-1,3-benzoxazol-2-yl]amino]-2-(4-methylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 143641461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).