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

C27H28Cl2F2N6O4 — CID 135180336

IUPACN-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(NC3CCC(F)(F)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1
InChIInChI=1S/C27H28Cl2F2N6O4/c1-4-21(38)35-17-12-41-11-16(17)34-20-7-14-15(10-32-20)36-26(37-25(14)33-13-5-6-27(30,31)9-13)22-23(28)18(39-2)8-19(40-3)24(22)29/h4,7-8,10,13,16-17H,1,5-6,9,11-12H2,2-3H3,(H,32,34)(H,35,38)(H,33,36,37)/t13?,16-,17+/m1/s1
InChIKeyJGQVDVPJZIQKPH-IIZJFRANSA-N
MW609.46 g/mol
LogP5.10
Rot. Bonds9

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

N-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 135180336) has the molecular formula C27H28Cl2F2N6O4 and a molecular weight of 609.46 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide
PubChem CID135180336
Molecular FormulaC27H28Cl2F2N6O4
Molecular Weight609.46 g/mol
Exact Mass608.15
IUPAC NameN-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(NC3CCC(F)(F)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1
InChIInChI=1S/C27H28Cl2F2N6O4/c1-4-21(38)35-17-12-41-11-16(17)34-20-7-14-15(10-32-20)36-26(37-25(14)33-13-5-6-27(30,31)9-13)22-23(28)18(39-2)8-19(40-3)24(22)29/h4,7-8,10,13,16-17H,1,5-6,9,11-12H2,2-3H3,(H,32,34)(H,35,38)(H,33,36,37)/t13?,16-,17+/m1/s1
InChIKeyJGQVDVPJZIQKPH-IIZJFRANSA-N
XLogP5.10
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.46
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135180336) is N-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(NC3CCC(F)(F)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1.
What is the InChIKey of N-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide?
The InChIKey is JGQVDVPJZIQKPH-IIZJFRANSA-N. The full InChI is InChI=1S/C27H28Cl2F2N6O4/c1-4-21(38)35-17-12-41-11-16(17)34-20-7-14-15(10-32-20)36-26(37-25(14)33-13-5-6-27(30,31)9-13)22-23(28)18(39-2)8-19(40-3)24(22)29/h4,7-8,10,13,16-17H,1,5-6,9,11-12H2,2-3H3,(H,32,34)(H,35,38)(H,33,36,37)/t13?,16-,17+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide?
N-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 609.46 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 135180336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).