(2S)-3-(3,5-difluorophenyl)-2-[[5-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide

C42H38F4N8O4 — CID 122647591

IUPAC(2S)-3-(3,5-difluorophenyl)-2-[[5-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)Nc2ncc(-c3cnc(N[C@@H](Cc4cc(F)cc(F)c4)C(=O)N(C)c4ccc(OC)cc4)nc3)cn2)cc1
InChIInChI=1S/C42H38F4N8O4/c1-53(33-5-9-35(57-3)10-6-33)39(55)37(17-25-13-29(43)19-30(44)14-25)51-41-47-21-27(22-48-41)28-23-49-42(50-24-28)52-38(18-26-15-31(45)20-32(46)16-26)40(56)54(2)34-7-11-36(58-4)12-8-34/h5-16,19-24,37-38H,17-18H2,1-4H3,(H,47,48,51)(H,49,50,52)/t37-,38-/m0/s1
InChIKeyATYJNWNQKGZTFW-UWXQCODUSA-N
MW794.81 g/mol
LogP6.88
Rot. Bonds15

About (2S)-3-(3,5-difluorophenyl)-2-[[5-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide

(2S)-3-(3,5-difluorophenyl)-2-[[5-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide (PubChem CID 122647591) has the molecular formula C42H38F4N8O4 and a molecular weight of 794.81 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[[5-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-2-[[5-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
PubChem CID122647591
Molecular FormulaC42H38F4N8O4
Molecular Weight794.81 g/mol
Exact Mass794.30
IUPAC Name(2S)-3-(3,5-difluorophenyl)-2-[[5-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)Nc2ncc(-c3cnc(N[C@@H](Cc4cc(F)cc(F)c4)C(=O)N(C)c4ccc(OC)cc4)nc3)cn2)cc1
InChIInChI=1S/C42H38F4N8O4/c1-53(33-5-9-35(57-3)10-6-33)39(55)37(17-25-13-29(43)19-30(44)14-25)51-41-47-21-27(22-48-41)28-23-49-42(50-24-28)52-38(18-26-15-31(45)20-32(46)16-26)40(56)54(2)34-7-11-36(58-4)12-8-34/h5-16,19-24,37-38H,17-18H2,1-4H3,(H,47,48,51)(H,49,50,52)/t37-,38-/m0/s1
InChIKeyATYJNWNQKGZTFW-UWXQCODUSA-N
XLogP6.88
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.81
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-3-(3,5-difluorophenyl)-2-[[5-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[5-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[5-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide (CID 122647591) is (2S)-3-(3,5-difluorophenyl)-2-[[5-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-[[5-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-[[5-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide is COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)Nc2ncc(-c3cnc(N[C@@H](Cc4cc(F)cc(F)c4)C(=O)N(C)c4ccc(OC)cc4)nc3)cn2)cc1.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[[5-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide?
The InChIKey is ATYJNWNQKGZTFW-UWXQCODUSA-N. The full InChI is InChI=1S/C42H38F4N8O4/c1-53(33-5-9-35(57-3)10-6-33)39(55)37(17-25-13-29(43)19-30(44)14-25)51-41-47-21-27(22-48-41)28-23-49-42(50-24-28)52-38(18-26-15-31(45)20-32(46)16-26)40(56)54(2)34-7-11-36(58-4)12-8-34/h5-16,19-24,37-38H,17-18H2,1-4H3,(H,47,48,51)(H,49,50,52)/t37-,38-/m0/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[[5-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide?
(2S)-3-(3,5-difluorophenyl)-2-[[5-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide has a molecular weight of 794.81 g/mol, XLogP of 6.88, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-2-[[5-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide is sourced from PubChem (CID 122647591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).