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

C22H21Cl2N5O4 — CID 167095572

IUPACN-[(4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ncc2n1
InChIInChI=1S/C22H21Cl2N5O4/c1-4-18(30)27-14-9-33-10-15(14)29-22-26-7-11-5-12(25-8-13(11)28-22)19-20(23)16(31-2)6-17(32-3)21(19)24/h4-8,14-15H,1,9-10H2,2-3H3,(H,27,30)(H,26,28,29)/t14?,15-/m1/s1
InChIKeyQKTIVIWLUVAMIG-YSSOQSIOSA-N
MW490.35 g/mol
LogP3.50
Rot. Bonds7

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

N-[(4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 167095572) has the molecular formula C22H21Cl2N5O4 and a molecular weight of 490.35 g/mol. Its IUPAC name is N-[(4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
PubChem CID167095572
Molecular FormulaC22H21Cl2N5O4
Molecular Weight490.35 g/mol
Exact Mass489.10
IUPAC NameN-[(4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ncc2n1
InChIInChI=1S/C22H21Cl2N5O4/c1-4-18(30)27-14-9-33-10-15(14)29-22-26-7-11-5-12(25-8-13(11)28-22)19-20(23)16(31-2)6-17(32-3)21(19)24/h4-8,14-15H,1,9-10H2,2-3H3,(H,27,30)(H,26,28,29)/t14?,15-/m1/s1
InChIKeyQKTIVIWLUVAMIG-YSSOQSIOSA-N
XLogP3.50
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.35
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R,4S)-4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 135179753
N-[(3S,4R)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide
CID 135180243
N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 135179776
N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-yloxypyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 139385487
N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(4-methoxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 155889479
N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-fluoroquinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 118041422
N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxan-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 139456493
N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 139456519
N-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxolan-3-yl]amino]thieno[3,2-d]pyrimidine-6-carboxamide
CID 155058630
N-[(4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(ethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
CID 139451153
N-[4-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 155058493
N-[4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-3-ylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
CID 163908344

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-[[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 N-[(4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 167095572) is N-[(4S)-4-[[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 N-[(4S)-4-[[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 N-[(4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)NC1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ncc2n1.
What is the InChIKey of N-[(4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The InChIKey is QKTIVIWLUVAMIG-YSSOQSIOSA-N. The full InChI is InChI=1S/C22H21Cl2N5O4/c1-4-18(30)27-14-9-33-10-15(14)29-22-26-7-11-5-12(25-8-13(11)28-22)19-20(23)16(31-2)6-17(32-3)21(19)24/h4-8,14-15H,1,9-10H2,2-3H3,(H,27,30)(H,26,28,29)/t14?,15-/m1/s1.
What are the key properties of N-[(4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
N-[(4S)-4-[[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 490.35 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-[[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 167095572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).