(3S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(1-hydroxyprop-2-enylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol

C27H32Cl2N6O5 — CID 139456931

IUPAC(3S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(1-hydroxyprop-2-enylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol
SMILESC=CC(O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(N3CC[C@](C)(O)C3)c2n1
InChIInChI=1S/C27H32Cl2N6O5/c1-5-20(36)31-16-11-40-12-17(16)33-26-30-10-14-8-15(21-22(28)18(38-3)9-19(39-4)23(21)29)32-25(24(14)34-26)35-7-6-27(2,37)13-35/h5,8-10,16-17,20,31,36-37H,1,6-7,11-13H2,2-4H3,(H,30,33,34)/t16-,17+,20?,27-/m0/s1
InChIKeyFJHQPELDUSKNND-DFIYZXSNSA-N
MW591.50 g/mol
LogP3.25
Rot. Bonds9

About (3S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(1-hydroxyprop-2-enylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol

(3S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(1-hydroxyprop-2-enylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol (PubChem CID 139456931) has the molecular formula C27H32Cl2N6O5 and a molecular weight of 591.50 g/mol. Its IUPAC name is (3S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(1-hydroxyprop-2-enylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(1-hydroxyprop-2-enylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol
PubChem CID139456931
Molecular FormulaC27H32Cl2N6O5
Molecular Weight591.50 g/mol
Exact Mass590.18
IUPAC Name(3S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(1-hydroxyprop-2-enylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol
SMILESC=CC(O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(N3CC[C@](C)(O)C3)c2n1
InChIInChI=1S/C27H32Cl2N6O5/c1-5-20(36)31-16-11-40-12-17(16)33-26-30-10-14-8-15(21-22(28)18(38-3)9-19(39-4)23(21)29)32-25(24(14)34-26)35-7-6-27(2,37)13-35/h5,8-10,16-17,20,31,36-37H,1,6-7,11-13H2,2-4H3,(H,30,33,34)/t16-,17+,20?,27-/m0/s1
InChIKeyFJHQPELDUSKNND-DFIYZXSNSA-N
XLogP3.25
TPSA134.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.50
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(1-hydroxyprop-2-enylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(1-hydroxyprop-2-enylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol?
The IUPAC name of (3S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(1-hydroxyprop-2-enylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol (CID 139456931) is (3S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(1-hydroxyprop-2-enylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(1-hydroxyprop-2-enylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(1-hydroxyprop-2-enylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol is C=CC(O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(N3CC[C@](C)(O)C3)c2n1.
What is the InChIKey of (3S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(1-hydroxyprop-2-enylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol?
The InChIKey is FJHQPELDUSKNND-DFIYZXSNSA-N. The full InChI is InChI=1S/C27H32Cl2N6O5/c1-5-20(36)31-16-11-40-12-17(16)33-26-30-10-14-8-15(21-22(28)18(38-3)9-19(39-4)23(21)29)32-25(24(14)34-26)35-7-6-27(2,37)13-35/h5,8-10,16-17,20,31,36-37H,1,6-7,11-13H2,2-4H3,(H,30,33,34)/t16-,17+,20?,27-/m0/s1.
What are the key properties of (3S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(1-hydroxyprop-2-enylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol?
(3S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(1-hydroxyprop-2-enylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol has a molecular weight of 591.50 g/mol, XLogP of 3.25, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(1-hydroxyprop-2-enylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 139456931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).