2-[(3R,4S)-4-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

C22H20Cl3N5O4 — CID 153327688

IUPAC2-[(3R,4S)-4-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=C(C(N)=O)[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(Cl)c2n1
InChIInChI=1S/C22H20Cl3N5O4/c1-9(21(26)31)11-7-34-8-13(11)29-22-27-6-10-4-12(28-20(25)19(10)30-22)16-17(23)14(32-2)5-15(33-3)18(16)24/h4-6,11,13H,1,7-8H2,2-3H3,(H2,26,31)(H,27,29,30)/t11-,13-/m1/s1
InChIKeyDOEPVHFLEMYUEH-DGCLKSJQSA-N
MW524.79 g/mol
LogP4.14
Rot. Bonds7

About 2-[(3R,4S)-4-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

2-[(3R,4S)-4-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 153327688) has the molecular formula C22H20Cl3N5O4 and a molecular weight of 524.79 g/mol. Its IUPAC name is 2-[(3R,4S)-4-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-[(3R,4S)-4-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
PubChem CID153327688
Molecular FormulaC22H20Cl3N5O4
Molecular Weight524.79 g/mol
Exact Mass523.06
IUPAC Name2-[(3R,4S)-4-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=C(C(N)=O)[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(Cl)c2n1
InChIInChI=1S/C22H20Cl3N5O4/c1-9(21(26)31)11-7-34-8-13(11)29-22-27-6-10-4-12(28-20(25)19(10)30-22)16-17(23)14(32-2)5-15(33-3)18(16)24/h4-6,11,13H,1,7-8H2,2-3H3,(H2,26,31)(H,27,29,30)/t11-,13-/m1/s1
InChIKeyDOEPVHFLEMYUEH-DGCLKSJQSA-N
XLogP4.14
TPSA121.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.79
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The IUPAC name of 2-[(3R,4S)-4-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 153327688) is 2-[(3R,4S)-4-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.
What is the SMILES notation for 2-[(3R,4S)-4-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The canonical SMILES for 2-[(3R,4S)-4-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is C=C(C(N)=O)[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(Cl)c2n1.
What is the InChIKey of 2-[(3R,4S)-4-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The InChIKey is DOEPVHFLEMYUEH-DGCLKSJQSA-N. The full InChI is InChI=1S/C22H20Cl3N5O4/c1-9(21(26)31)11-7-34-8-13(11)29-22-27-6-10-4-12(28-20(25)19(10)30-22)16-17(23)14(32-2)5-15(33-3)18(16)24/h4-6,11,13H,1,7-8H2,2-3H3,(H2,26,31)(H,27,29,30)/t11-,13-/m1/s1.
What are the key properties of 2-[(3R,4S)-4-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
2-[(3R,4S)-4-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 524.79 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 153327688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).