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

C23H24ClN5O4 — CID 135179753

IUPACN-[(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
SMILESC=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(C)c(OC)cc(OC)c3Cl)ncc2n1
InChIInChI=1S/C23H24ClN5O4/c1-5-20(30)27-16-10-33-11-17(16)29-23-26-8-13-6-14(25-9-15(13)28-23)21-12(2)18(31-3)7-19(32-4)22(21)24/h5-9,16-17H,1,10-11H2,2-4H3,(H,27,30)(H,26,28,29)/t16-,17+/m0/s1
InChIKeyLOZMQSBNFWOBAF-DLBZAZTESA-N
MW469.93 g/mol
LogP3.15
Rot. Bonds7

About 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

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 (PubChem CID 135179753) has the molecular formula C23H24ClN5O4 and a molecular weight of 469.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID135179753
Molecular FormulaC23H24ClN5O4
Molecular Weight469.93 g/mol
Exact Mass469.15
IUPAC NameN-[(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
SMILESC=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(C)c(OC)cc(OC)c3Cl)ncc2n1
InChIInChI=1S/C23H24ClN5O4/c1-5-20(30)27-16-10-33-11-17(16)29-23-26-8-13-6-14(25-9-15(13)28-23)21-12(2)18(31-3)7-19(32-4)22(21)24/h5-9,16-17H,1,10-11H2,2-4H3,(H,27,30)(H,26,28,29)/t16-,17+/m0/s1
InChIKeyLOZMQSBNFWOBAF-DLBZAZTESA-N
XLogP3.15
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(C)c(OC)cc(OC)c3Cl)ncc2n1.
What is the InChIKey of 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?
The InChIKey is LOZMQSBNFWOBAF-DLBZAZTESA-N. The full InChI is InChI=1S/C23H24ClN5O4/c1-5-20(30)27-16-10-33-11-17(16)29-23-26-8-13-6-14(25-9-15(13)28-23)21-12(2)18(31-3)7-19(32-4)22(21)24/h5-9,16-17H,1,10-11H2,2-4H3,(H,27,30)(H,26,28,29)/t16-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 469.93 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135179753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).