(3R,4R)-4-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxan-3-ol

C33H31ClFN5O3 — CID 155288229

IUPAC(3R,4R)-4-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxan-3-ol
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2Cl)cc(F)c1CN[C@@H]1CCOC[C@@H]1O
InChIInChI=1S/C33H31ClFN5O3/c1-19-21(5-4-8-26(19)40-33-32-28(9-11-38-33)36-12-13-37-32)23-7-3-6-22(31(23)34)20-15-25(35)24(30(16-20)42-2)17-39-27-10-14-43-18-29(27)41/h3-9,11-13,15-16,27,29,39,41H,10,14,17-18H2,1-2H3,(H,38,40)/t27-,29+/m1/s1
InChIKeyKHCLUDQKXRKWHH-PXJZQJOASA-N
MW600.09 g/mol
LogP6.45
Rot. Bonds8

About (3R,4R)-4-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxan-3-ol

(3R,4R)-4-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxan-3-ol (PubChem CID 155288229) has the molecular formula C33H31ClFN5O3 and a molecular weight of 600.09 g/mol. Its IUPAC name is (3R,4R)-4-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxan-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxan-3-ol
PubChem CID155288229
Molecular FormulaC33H31ClFN5O3
Molecular Weight600.09 g/mol
Exact Mass599.21
IUPAC Name(3R,4R)-4-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxan-3-ol
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2Cl)cc(F)c1CN[C@@H]1CCOC[C@@H]1O
InChIInChI=1S/C33H31ClFN5O3/c1-19-21(5-4-8-26(19)40-33-32-28(9-11-38-33)36-12-13-37-32)23-7-3-6-22(31(23)34)20-15-25(35)24(30(16-20)42-2)17-39-27-10-14-43-18-29(27)41/h3-9,11-13,15-16,27,29,39,41H,10,14,17-18H2,1-2H3,(H,38,40)/t27-,29+/m1/s1
InChIKeyKHCLUDQKXRKWHH-PXJZQJOASA-N
XLogP6.45
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.09
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R,4R)-4-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxan-3-ol?
The IUPAC name of (3R,4R)-4-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxan-3-ol (CID 155288229) is (3R,4R)-4-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxan-3-ol.
What is the SMILES notation for (3R,4R)-4-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxan-3-ol?
The canonical SMILES for (3R,4R)-4-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxan-3-ol is COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2Cl)cc(F)c1CN[C@@H]1CCOC[C@@H]1O.
What is the InChIKey of (3R,4R)-4-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxan-3-ol?
The InChIKey is KHCLUDQKXRKWHH-PXJZQJOASA-N. The full InChI is InChI=1S/C33H31ClFN5O3/c1-19-21(5-4-8-26(19)40-33-32-28(9-11-38-33)36-12-13-37-32)23-7-3-6-22(31(23)34)20-15-25(35)24(30(16-20)42-2)17-39-27-10-14-43-18-29(27)41/h3-9,11-13,15-16,27,29,39,41H,10,14,17-18H2,1-2H3,(H,38,40)/t27-,29+/m1/s1.
What are the key properties of (3R,4R)-4-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxan-3-ol?
(3R,4R)-4-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxan-3-ol has a molecular weight of 600.09 g/mol, XLogP of 6.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]oxan-3-ol is sourced from PubChem (CID 155288229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).