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

C21H19FN6O3 — CID 87120377

IUPACN-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-propylformamide
SMILESCCCN(C=O)c1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1
InChIInChI=1S/C21H19FN6O3/c1-2-9-28(12-29)15-6-3-13(4-7-15)25-20-23-11-16(22)19(27-20)24-14-5-8-18-17(10-14)26-21(30)31-18/h3-8,10-12H,2,9H2,1H3,(H,26,30)(H2,23,24,25,27)
InChIKeyKJSDMQXFAHKXTE-UHFFFAOYSA-N
MW422.42 g/mol
LogP3.91
Rot. Bonds8

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

N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-propylformamide (PubChem CID 87120377) has the molecular formula C21H19FN6O3 and a molecular weight of 422.42 g/mol. Its IUPAC name is N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-propylformamide.

Molecular Properties

Compound NameN-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-propylformamide
PubChem CID87120377
Molecular FormulaC21H19FN6O3
Molecular Weight422.42 g/mol
Exact Mass422.15
IUPAC NameN-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-propylformamide
SMILESCCCN(C=O)c1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1
InChIInChI=1S/C21H19FN6O3/c1-2-9-28(12-29)15-6-3-13(4-7-15)25-20-23-11-16(22)19(27-20)24-14-5-8-18-17(10-14)26-21(30)31-18/h3-8,10-12H,2,9H2,1H3,(H,26,30)(H2,23,24,25,27)
InChIKeyKJSDMQXFAHKXTE-UHFFFAOYSA-N
XLogP3.91
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 53.91
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-cyclopropyl-N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]formamide
CID 87120368
5-[[5-fluoro-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071392
5-[[2-[3-(difluoromethyl)-4-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713484
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-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-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713485
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-[[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-(ethylamino)-4,5-dimethylanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid
CID 56653708
5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 87120467

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-propylformamide?
The IUPAC name of N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-propylformamide (CID 87120377) is N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-propylformamide.
What is the SMILES notation for N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-propylformamide?
The canonical SMILES for N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-propylformamide is CCCN(C=O)c1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1.
What is the InChIKey of N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-propylformamide?
The InChIKey is KJSDMQXFAHKXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3/c1-2-9-28(12-29)15-6-3-13(4-7-15)25-20-23-11-16(22)19(27-20)24-14-5-8-18-17(10-14)26-21(30)31-18/h3-8,10-12H,2,9H2,1H3,(H,26,30)(H2,23,24,25,27).
What are the key properties of N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-propylformamide?
N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-propylformamide has a molecular weight of 422.42 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-propylformamide is sourced from PubChem (CID 87120377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).