N-cyclopropyl-N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]formamide

C21H17FN6O3 — CID 87120368

IUPACN-cyclopropyl-N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]formamide
SMILESO=CN(c1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1)C1CC1
InChIInChI=1S/C21H17FN6O3/c22-16-10-23-20(25-12-1-4-14(5-2-12)28(11-29)15-6-7-15)27-19(16)24-13-3-8-18-17(9-13)26-21(30)31-18/h1-5,8-11,15H,6-7H2,(H,26,30)(H2,23,24,25,27)
InChIKeyXSXNZSGXPZZLMZ-UHFFFAOYSA-N
MW420.40 g/mol
LogP3.66
Rot. Bonds7

About N-cyclopropyl-N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]formamide

N-cyclopropyl-N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]formamide (PubChem CID 87120368) has the molecular formula C21H17FN6O3 and a molecular weight of 420.40 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]formamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]formamide
PubChem CID87120368
Molecular FormulaC21H17FN6O3
Molecular Weight420.40 g/mol
Exact Mass420.13
IUPAC NameN-cyclopropyl-N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]formamide
SMILESO=CN(c1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1)C1CC1
InChIInChI=1S/C21H17FN6O3/c22-16-10-23-20(25-12-1-4-14(5-2-12)28(11-29)15-6-7-15)27-19(16)24-13-3-8-18-17(9-13)26-21(30)31-18/h1-5,8-11,15H,6-7H2,(H,26,30)(H2,23,24,25,27)
InChIKeyXSXNZSGXPZZLMZ-UHFFFAOYSA-N
XLogP3.66
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-propylformamide
CID 87120377
5-[[5-fluoro-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071392
N-cyclopropyl-4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide
CID 66713473
5-[[5-fluoro-2-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid
CID 66713718
5-[[5-fluoro-2-[(6-morpholin-2-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 46852569
5-[[2-[3-(difluoromethyl)-4-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713484
5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713485
5-[[2-(3-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660089
5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713580
5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071391
5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659849
5-[[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659370

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]formamide?
The IUPAC name of N-cyclopropyl-N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]formamide (CID 87120368) is N-cyclopropyl-N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]formamide.
What is the SMILES notation for N-cyclopropyl-N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]formamide?
The canonical SMILES for N-cyclopropyl-N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]formamide is O=CN(c1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]formamide?
The InChIKey is XSXNZSGXPZZLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O3/c22-16-10-23-20(25-12-1-4-14(5-2-12)28(11-29)15-6-7-15)27-19(16)24-13-3-8-18-17(9-13)26-21(30)31-18/h1-5,8-11,15H,6-7H2,(H,26,30)(H2,23,24,25,27).
What are the key properties of N-cyclopropyl-N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]formamide?
N-cyclopropyl-N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]formamide has a molecular weight of 420.40 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]formamide is sourced from PubChem (CID 87120368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).