N-[2-amino-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-pyridinyl]-4-(2-fluoroprop-2-enoylamino)-3-methoxybenzamide

C27H22F2N6O4 — CID 167247512

IUPACN-[2-amino-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-pyridinyl]-4-(2-fluoroprop-2-enoylamino)-3-methoxybenzamide
SMILESC=C(F)C(=O)Nc1ccc(C(=O)Nc2ccnc(N)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)cc1OC
InChIInChI=1S/C27H22F2N6O4/c1-14-8-10-32-27(33-14)39-21-7-5-16(12-18(21)29)23-20(9-11-31-24(23)30)35-26(37)17-4-6-19(22(13-17)38-3)34-25(36)15(2)28/h4-13H,2H2,1,3H3,(H,34,36)(H3,30,31,35,37)
InChIKeyISBQTIKRXSDXAN-UHFFFAOYSA-N
MW532.51 g/mol
LogP5.04
Rot. Bonds8

About N-[2-amino-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-pyridinyl]-4-(2-fluoroprop-2-enoylamino)-3-methoxybenzamide

N-[2-amino-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-pyridinyl]-4-(2-fluoroprop-2-enoylamino)-3-methoxybenzamide (PubChem CID 167247512) has the molecular formula C27H22F2N6O4 and a molecular weight of 532.51 g/mol. Its IUPAC name is N-[2-amino-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-pyridinyl]-4-(2-fluoroprop-2-enoylamino)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-amino-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-pyridinyl]-4-(2-fluoroprop-2-enoylamino)-3-methoxybenzamide
PubChem CID167247512
Molecular FormulaC27H22F2N6O4
Molecular Weight532.51 g/mol
Exact Mass532.17
IUPAC NameN-[2-amino-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-pyridinyl]-4-(2-fluoroprop-2-enoylamino)-3-methoxybenzamide
SMILESC=C(F)C(=O)Nc1ccc(C(=O)Nc2ccnc(N)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)cc1OC
InChIInChI=1S/C27H22F2N6O4/c1-14-8-10-32-27(33-14)39-21-7-5-16(12-18(21)29)23-20(9-11-31-24(23)30)35-26(37)17-4-6-19(22(13-17)38-3)34-25(36)15(2)28/h4-13H,2H2,1,3H3,(H,34,36)(H3,30,31,35,37)
InChIKeyISBQTIKRXSDXAN-UHFFFAOYSA-N
XLogP5.04
TPSA141.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.51
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[2-(dimethylamino)ethylamino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide
CID 167247552
N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide
CID 167247665
N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]but-2-ynamide
CID 167248050
N-[1-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]imidazol-4-yl]prop-2-enamide
CID 167248109
N-[1-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]piperidin-4-yl]-2-fluoroprop-2-enamide
CID 174029094
N-(2,4-dimethoxyphenyl)-2-methoxypyridine-4-carboxamide
CID 84580517
N-(2-amino-4-methylphenyl)-3,4-dimethoxybenzamide
CID 28866924
2-bromo-N-(2-methoxy-4-methylphenyl)pyridine-4-carboxamide
CID 103754736
6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]furo[2,3-d]pyrimidin-4-amine
CID 155310225
N-[3-(3,4-dimethoxyphenyl)-2-methylsulfanyl-4-pyridinyl]pyrimidine-5-carboxamide
CID 177296541
N-(2,4-difluorophenyl)-3,4-dimethoxybenzamide
CID 966752
CID 163377370
CID 163377370

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-pyridinyl]-4-(2-fluoroprop-2-enoylamino)-3-methoxybenzamide?
The IUPAC name of N-[2-amino-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-pyridinyl]-4-(2-fluoroprop-2-enoylamino)-3-methoxybenzamide (CID 167247512) is N-[2-amino-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-pyridinyl]-4-(2-fluoroprop-2-enoylamino)-3-methoxybenzamide.
What is the SMILES notation for N-[2-amino-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-pyridinyl]-4-(2-fluoroprop-2-enoylamino)-3-methoxybenzamide?
The canonical SMILES for N-[2-amino-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-pyridinyl]-4-(2-fluoroprop-2-enoylamino)-3-methoxybenzamide is C=C(F)C(=O)Nc1ccc(C(=O)Nc2ccnc(N)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)cc1OC.
What is the InChIKey of N-[2-amino-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-pyridinyl]-4-(2-fluoroprop-2-enoylamino)-3-methoxybenzamide?
The InChIKey is ISBQTIKRXSDXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N6O4/c1-14-8-10-32-27(33-14)39-21-7-5-16(12-18(21)29)23-20(9-11-31-24(23)30)35-26(37)17-4-6-19(22(13-17)38-3)34-25(36)15(2)28/h4-13H,2H2,1,3H3,(H,34,36)(H3,30,31,35,37).
What are the key properties of N-[2-amino-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-pyridinyl]-4-(2-fluoroprop-2-enoylamino)-3-methoxybenzamide?
N-[2-amino-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-pyridinyl]-4-(2-fluoroprop-2-enoylamino)-3-methoxybenzamide has a molecular weight of 532.51 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-pyridinyl]-4-(2-fluoroprop-2-enoylamino)-3-methoxybenzamide is sourced from PubChem (CID 167247512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).