N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

C23H25N5O5 — CID 90436774

IUPACN-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3cc(OC)cc(OC)c3)c(=O)n(C)c2n1
InChIInChI=1S/C23H25N5O5/c1-5-20(29)25-18-11-33-12-19(18)26-23-24-10-14-8-17(22(30)28(2)21(14)27-23)13-6-15(31-3)9-16(7-13)32-4/h5-10,18-19H,1,11-12H2,2-4H3,(H,25,29)(H,24,26,27)/t18-,19+/m0/s1
InChIKeyKZGOHFREJPYORJ-RBUKOAKNSA-N
MW451.48 g/mol
LogP1.49
Rot. Bonds7

About N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 90436774) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
PubChem CID90436774
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC NameN-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3cc(OC)cc(OC)c3)c(=O)n(C)c2n1
InChIInChI=1S/C23H25N5O5/c1-5-20(29)25-18-11-33-12-19(18)26-23-24-10-14-8-17(22(30)28(2)21(14)27-23)13-6-15(31-3)9-16(7-13)32-4/h5-10,18-19H,1,11-12H2,2-4H3,(H,25,29)(H,24,26,27)/t18-,19+/m0/s1
InChIKeyKZGOHFREJPYORJ-RBUKOAKNSA-N
XLogP1.49
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 90436774) is N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3cc(OC)cc(OC)c3)c(=O)n(C)c2n1.
What is the InChIKey of N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The InChIKey is KZGOHFREJPYORJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-5-20(29)25-18-11-33-12-19(18)26-23-24-10-14-8-17(22(30)28(2)21(14)27-23)13-6-15(31-3)9-16(7-13)32-4/h5-10,18-19H,1,11-12H2,2-4H3,(H,25,29)(H,24,26,27)/t18-,19+/m0/s1.
What are the key properties of N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 451.48 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 90436774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).