N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxyazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-methylamino]oxan-4-yl]prop-2-enamide

C28H32F2N6O5 — CID 139396173

IUPACN-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxyazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-methylamino]oxan-4-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCOC[C@H]1N(C)c1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(N3CC(OC)C3)c2n1
InChIInChI=1S/C28H32F2N6O5/c1-6-22(37)32-17-7-8-41-14-19(17)35(2)28-31-11-15-9-18(23-24(29)20(39-4)10-21(40-5)25(23)30)33-27(26(15)34-28)36-12-16(13-36)38-3/h6,9-11,16-17,19H,1,7-8,12-14H2,2-5H3,(H,32,37)/t17-,19+/m0/s1
InChIKeyWQPHPALZGLCWRZ-PKOBYXMFSA-N
MW570.60 g/mol
LogP2.72
Rot. Bonds9

About N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxyazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-methylamino]oxan-4-yl]prop-2-enamide

N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxyazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-methylamino]oxan-4-yl]prop-2-enamide (PubChem CID 139396173) has the molecular formula C28H32F2N6O5 and a molecular weight of 570.60 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxyazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-methylamino]oxan-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxyazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-methylamino]oxan-4-yl]prop-2-enamide
PubChem CID139396173
Molecular FormulaC28H32F2N6O5
Molecular Weight570.60 g/mol
Exact Mass570.24
IUPAC NameN-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxyazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-methylamino]oxan-4-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCOC[C@H]1N(C)c1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(N3CC(OC)C3)c2n1
InChIInChI=1S/C28H32F2N6O5/c1-6-22(37)32-17-7-8-41-14-19(17)35(2)28-31-11-15-9-18(23-24(29)20(39-4)10-21(40-5)25(23)30)33-27(26(15)34-28)36-12-16(13-36)38-3/h6,9-11,16-17,19H,1,7-8,12-14H2,2-5H3,(H,32,37)/t17-,19+/m0/s1
InChIKeyWQPHPALZGLCWRZ-PKOBYXMFSA-N
XLogP2.72
TPSA111.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.60
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxyazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-methylamino]oxan-4-yl]prop-2-enamide?
The IUPAC name of N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxyazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-methylamino]oxan-4-yl]prop-2-enamide (CID 139396173) is N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxyazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-methylamino]oxan-4-yl]prop-2-enamide.
What is the SMILES notation for N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxyazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-methylamino]oxan-4-yl]prop-2-enamide?
The canonical SMILES for N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxyazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-methylamino]oxan-4-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCOC[C@H]1N(C)c1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(N3CC(OC)C3)c2n1.
What is the InChIKey of N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxyazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-methylamino]oxan-4-yl]prop-2-enamide?
The InChIKey is WQPHPALZGLCWRZ-PKOBYXMFSA-N. The full InChI is InChI=1S/C28H32F2N6O5/c1-6-22(37)32-17-7-8-41-14-19(17)35(2)28-31-11-15-9-18(23-24(29)20(39-4)10-21(40-5)25(23)30)33-27(26(15)34-28)36-12-16(13-36)38-3/h6,9-11,16-17,19H,1,7-8,12-14H2,2-5H3,(H,32,37)/t17-,19+/m0/s1.
What are the key properties of N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxyazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-methylamino]oxan-4-yl]prop-2-enamide?
N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxyazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-methylamino]oxan-4-yl]prop-2-enamide has a molecular weight of 570.60 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxyazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-methylamino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 139396173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).