2-[[(3S)-4-[7-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methoxy]-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzoic acid

C49H55N11O9 — CID 126516354

IUPAC2-[[(3S)-4-[7-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methoxy]-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzoic acid
SMILESCNC(=O)c1cc(-c2ccc3c(N4CCOC(COc5ccc(-c6ccc7c(N8CCOC[C@@H]8C)nc(N8CCOCC8)nc7n6)cc5C(=O)O)[C@@H]4C)nc(N4CCOCC4)nc3n2)ccc1OC
InChIInChI=1S/C49H55N11O9/c1-29-27-67-23-17-59(29)44-33-7-9-38(52-42(33)53-48(55-44)57-13-19-65-20-14-57)32-6-12-40(36(26-32)47(62)63)69-28-41-30(2)60(18-24-68-41)45-34-8-10-37(31-5-11-39(64-4)35(25-31)46(61)50-3)51-43(34)54-49(56-45)58-15-21-66-22-16-58/h5-12,25-26,29-30,41H,13-24,27-28H2,1-4H3,(H,50,61)(H,62,63)/t29-,30-,41?/m0/s1
InChIKeyNIVTVGJOESIZGW-HHELAGNQSA-N
MW942.05 g/mol
LogP4.33
Rot. Bonds12

About 2-[[(3S)-4-[7-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methoxy]-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzoic acid

2-[[(3S)-4-[7-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methoxy]-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzoic acid (PubChem CID 126516354) has the molecular formula C49H55N11O9 and a molecular weight of 942.05 g/mol. Its IUPAC name is 2-[[(3S)-4-[7-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methoxy]-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzoic acid.

Molecular Properties

Compound Name2-[[(3S)-4-[7-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methoxy]-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzoic acid
PubChem CID126516354
Molecular FormulaC49H55N11O9
Molecular Weight942.05 g/mol
Exact Mass941.42
IUPAC Name2-[[(3S)-4-[7-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methoxy]-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzoic acid
SMILESCNC(=O)c1cc(-c2ccc3c(N4CCOC(COc5ccc(-c6ccc7c(N8CCOC[C@@H]8C)nc(N8CCOCC8)nc7n6)cc5C(=O)O)[C@@H]4C)nc(N4CCOCC4)nc3n2)ccc1OC
InChIInChI=1S/C49H55N11O9/c1-29-27-67-23-17-59(29)44-33-7-9-38(52-42(33)53-48(55-44)57-13-19-65-20-14-57)32-6-12-40(36(26-32)47(62)63)69-28-41-30(2)60(18-24-68-41)45-34-8-10-37(31-5-11-39(64-4)35(25-31)46(61)50-3)51-43(34)54-49(56-45)58-15-21-66-22-16-58/h5-12,25-26,29-30,41H,13-24,27-28H2,1-4H3,(H,50,61)(H,62,63)/t29-,30-,41?/m0/s1
InChIKeyNIVTVGJOESIZGW-HHELAGNQSA-N
XLogP4.33
TPSA212.08 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.05
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 2-[[(3S)-4-[7-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methoxy]-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-4-[7-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methoxy]-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzoic acid?
The IUPAC name of 2-[[(3S)-4-[7-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methoxy]-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzoic acid (CID 126516354) is 2-[[(3S)-4-[7-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methoxy]-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzoic acid.
What is the SMILES notation for 2-[[(3S)-4-[7-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methoxy]-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzoic acid?
The canonical SMILES for 2-[[(3S)-4-[7-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methoxy]-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzoic acid is CNC(=O)c1cc(-c2ccc3c(N4CCOC(COc5ccc(-c6ccc7c(N8CCOC[C@@H]8C)nc(N8CCOCC8)nc7n6)cc5C(=O)O)[C@@H]4C)nc(N4CCOCC4)nc3n2)ccc1OC.
What is the InChIKey of 2-[[(3S)-4-[7-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methoxy]-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzoic acid?
The InChIKey is NIVTVGJOESIZGW-HHELAGNQSA-N. The full InChI is InChI=1S/C49H55N11O9/c1-29-27-67-23-17-59(29)44-33-7-9-38(52-42(33)53-48(55-44)57-13-19-65-20-14-57)32-6-12-40(36(26-32)47(62)63)69-28-41-30(2)60(18-24-68-41)45-34-8-10-37(31-5-11-39(64-4)35(25-31)46(61)50-3)51-43(34)54-49(56-45)58-15-21-66-22-16-58/h5-12,25-26,29-30,41H,13-24,27-28H2,1-4H3,(H,50,61)(H,62,63)/t29-,30-,41?/m0/s1.
What are the key properties of 2-[[(3S)-4-[7-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methoxy]-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzoic acid?
2-[[(3S)-4-[7-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methoxy]-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzoic acid has a molecular weight of 942.05 g/mol, XLogP of 4.33, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-4-[7-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methoxy]-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 126516354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).