N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide

C25H25Cl2F3N6O4 — CID 135179894

IUPACN-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCC(F)(F)F)c2n1
InChIInChI=1S/C25H25Cl2F3N6O4/c1-4-18(37)33-13-5-6-40-10-15(13)35-24-31-9-12-7-14(34-23(22(12)36-24)32-11-25(28,29)30)19-20(26)16(38-2)8-17(39-3)21(19)27/h4,7-9,13,15H,1,5-6,10-11H2,2-3H3,(H,32,34)(H,33,37)(H,31,35,36)/t13-,15+/m0/s1
InChIKeyMUEOUCJVQCKABW-DZGCQCFKSA-N
MW601.41 g/mol
LogP4.86
Rot. Bonds9

About N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide

N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 135179894) has the molecular formula C25H25Cl2F3N6O4 and a molecular weight of 601.41 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
PubChem CID135179894
Molecular FormulaC25H25Cl2F3N6O4
Molecular Weight601.41 g/mol
Exact Mass600.13
IUPAC NameN-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCC(F)(F)F)c2n1
InChIInChI=1S/C25H25Cl2F3N6O4/c1-4-18(37)33-13-5-6-40-10-15(13)35-24-31-9-12-7-14(34-23(22(12)36-24)32-11-25(28,29)30)19-20(26)16(38-2)8-17(39-3)21(19)27/h4,7-9,13,15H,1,5-6,10-11H2,2-3H3,(H,32,34)(H,33,37)(H,31,35,36)/t13-,15+/m0/s1
InChIKeyMUEOUCJVQCKABW-DZGCQCFKSA-N
XLogP4.86
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.41
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?
The IUPAC name of N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide (CID 135179894) is N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide.
What is the SMILES notation for N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?
The canonical SMILES for N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCC(F)(F)F)c2n1.
What is the InChIKey of N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?
The InChIKey is MUEOUCJVQCKABW-DZGCQCFKSA-N. The full InChI is InChI=1S/C25H25Cl2F3N6O4/c1-4-18(37)33-13-5-6-40-10-15(13)35-24-31-9-12-7-14(34-23(22(12)36-24)32-11-25(28,29)30)19-20(26)16(38-2)8-17(39-3)21(19)27/h4,7-9,13,15H,1,5-6,10-11H2,2-3H3,(H,32,34)(H,33,37)(H,31,35,36)/t13-,15+/m0/s1.
What are the key properties of N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?
N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 601.41 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 135179894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).