N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide

C28H33ClF2N8O3 — CID 139377929

IUPACN-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1C[C@@H](F)[C@@H](N(C)C)C1
InChIInChI=1S/C28H33ClF2N8O3/c1-7-25(40)34-20-10-21(24(42-6)11-22(20)39-12-18(31)23(13-39)38(4)5)36-27-33-14-32-26(37-27)35-19-9-16(29)17(30)8-15(19)28(2,3)41/h7-11,14,18,23,41H,1,12-13H2,2-6H3,(H,34,40)(H2,32,33,35,36,37)/t18-,23+/m1/s1
InChIKeySCKUKFURRSWTCI-JPYJTQIMSA-N
MW603.07 g/mol
LogP4.60
Rot. Bonds10

About N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 139377929) has the molecular formula C28H33ClF2N8O3 and a molecular weight of 603.07 g/mol. Its IUPAC name is N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
PubChem CID139377929
Molecular FormulaC28H33ClF2N8O3
Molecular Weight603.07 g/mol
Exact Mass602.23
IUPAC NameN-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1C[C@@H](F)[C@@H](N(C)C)C1
InChIInChI=1S/C28H33ClF2N8O3/c1-7-25(40)34-20-10-21(24(42-6)11-22(20)39-12-18(31)23(13-39)38(4)5)36-27-33-14-32-26(37-27)35-19-9-16(29)17(30)8-15(19)28(2,3)41/h7-11,14,18,23,41H,1,12-13H2,2-6H3,(H,34,40)(H2,32,33,35,36,37)/t18-,23+/m1/s1
InChIKeySCKUKFURRSWTCI-JPYJTQIMSA-N
XLogP4.60
TPSA127.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.07
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 139377929) is N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1C[C@@H](F)[C@@H](N(C)C)C1.
What is the InChIKey of N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is SCKUKFURRSWTCI-JPYJTQIMSA-N. The full InChI is InChI=1S/C28H33ClF2N8O3/c1-7-25(40)34-20-10-21(24(42-6)11-22(20)39-12-18(31)23(13-39)38(4)5)36-27-33-14-32-26(37-27)35-19-9-16(29)17(30)8-15(19)28(2,3)41/h7-11,14,18,23,41H,1,12-13H2,2-6H3,(H,34,40)(H2,32,33,35,36,37)/t18-,23+/m1/s1.
What are the key properties of N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 603.07 g/mol, XLogP of 4.60, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 139377929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).