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

C22H21ClFN5O4 — CID 135179748

IUPACN-[(3R,4S)-4-[[6-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)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(F)c(OC)cc(OC)c3Cl)ncc2n1
InChIInChI=1S/C22H21ClFN5O4/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+/m0/s1
InChIKeyBPGFABPRYKTDOE-LSDHHAIUSA-N
MW473.89 g/mol
LogP2.98
Rot. Bonds7

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

N-[(3R,4S)-4-[[6-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 135179748) has the molecular formula C22H21ClFN5O4 and a molecular weight of 473.89 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[6-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[[6-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
PubChem CID135179748
Molecular FormulaC22H21ClFN5O4
Molecular Weight473.89 g/mol
Exact Mass473.13
IUPAC NameN-[(3R,4S)-4-[[6-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)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(F)c(OC)cc(OC)c3Cl)ncc2n1
InChIInChI=1S/C22H21ClFN5O4/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+/m0/s1
InChIKeyBPGFABPRYKTDOE-LSDHHAIUSA-N
XLogP2.98
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.89
LogP ≤ 52.98
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-6-fluoro-3,5-dimethoxyphenyl)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-6-fluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135179748) is N-[(3R,4S)-4-[[6-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)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-6-fluoro-3,5-dimethoxyphenyl)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-6-fluoro-3,5-dimethoxyphenyl)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(F)c(OC)cc(OC)c3Cl)ncc2n1.
What is the InChIKey of N-[(3R,4S)-4-[[6-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The InChIKey is BPGFABPRYKTDOE-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H21ClFN5O4/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+/m0/s1.
What are the key properties of N-[(3R,4S)-4-[[6-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
N-[(3R,4S)-4-[[6-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 473.89 g/mol, XLogP of 2.98, 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-6-fluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 135179748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).