N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

C28H29F2N7O5 — CID 135179814

IUPACN-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]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)c3F)nc(-c3cnn(CCOC)c3)c2n1
InChIInChI=1S/C28H29F2N7O5/c1-5-22(38)33-18-13-42-14-19(18)35-28-31-10-15-8-17(23-24(29)20(40-3)9-21(41-4)25(23)30)34-27(26(15)36-28)16-11-32-37(12-16)6-7-39-2/h5,8-12,18-19H,1,6-7,13-14H2,2-4H3,(H,33,38)(H,31,35,36)/t18-,19+/m0/s1
InChIKeySIZJCYDVECYJOU-RBUKOAKNSA-N
MW581.58 g/mol
LogP2.98
Rot. Bonds11

About N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 135179814) has the molecular formula C28H29F2N7O5 and a molecular weight of 581.58 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
PubChem CID135179814
Molecular FormulaC28H29F2N7O5
Molecular Weight581.58 g/mol
Exact Mass581.22
IUPAC NameN-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]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)c3F)nc(-c3cnn(CCOC)c3)c2n1
InChIInChI=1S/C28H29F2N7O5/c1-5-22(38)33-18-13-42-14-19(18)35-28-31-10-15-8-17(23-24(29)20(40-3)9-21(41-4)25(23)30)34-27(26(15)36-28)16-11-32-37(12-16)6-7-39-2/h5,8-12,18-19H,1,6-7,13-14H2,2-4H3,(H,33,38)(H,31,35,36)/t18-,19+/m0/s1
InChIKeySIZJCYDVECYJOU-RBUKOAKNSA-N
XLogP2.98
TPSA134.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.58
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135179814) is N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]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-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]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)c3F)nc(-c3cnn(CCOC)c3)c2n1.
What is the InChIKey of N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The InChIKey is SIZJCYDVECYJOU-RBUKOAKNSA-N. The full InChI is InChI=1S/C28H29F2N7O5/c1-5-22(38)33-18-13-42-14-19(18)35-28-31-10-15-8-17(23-24(29)20(40-3)9-21(41-4)25(23)30)34-27(26(15)36-28)16-11-32-37(12-16)6-7-39-2/h5,8-12,18-19H,1,6-7,13-14H2,2-4H3,(H,33,38)(H,31,35,36)/t18-,19+/m0/s1.
What are the key properties of N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 581.58 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 135179814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).