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

C38H36F4N6O4 — CID 122647611

IUPAC(2S)-3-(3,5-difluorophenyl)-2-[[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)Nc2ccnc(N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C38H36F4N6O4/c1-47(29-5-9-31(51-3)10-6-29)36(49)33(19-23-15-25(39)21-26(40)16-23)44-35-13-14-43-38(46-35)45-34(20-24-17-27(41)22-28(42)18-24)37(50)48(2)30-7-11-32(52-4)12-8-30/h5-18,21-22,33-34H,19-20H2,1-4H3,(H2,43,44,45,46)/t33-,34-/m0/s1
InChIKeyHWFOBPJDGDIVPL-HEVIKAOCSA-N
MW716.74 g/mol
LogP6.42
Rot. Bonds14

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

(2S)-3-(3,5-difluorophenyl)-2-[[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide (PubChem CID 122647611) has the molecular formula C38H36F4N6O4 and a molecular weight of 716.74 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-2-[[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
PubChem CID122647611
Molecular FormulaC38H36F4N6O4
Molecular Weight716.74 g/mol
Exact Mass716.27
IUPAC Name(2S)-3-(3,5-difluorophenyl)-2-[[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)Nc2ccnc(N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C38H36F4N6O4/c1-47(29-5-9-31(51-3)10-6-29)36(49)33(19-23-15-25(39)21-26(40)16-23)44-35-13-14-43-38(46-35)45-34(20-24-17-27(41)22-28(42)18-24)37(50)48(2)30-7-11-32(52-4)12-8-30/h5-18,21-22,33-34H,19-20H2,1-4H3,(H2,43,44,45,46)/t33-,34-/m0/s1
InChIKeyHWFOBPJDGDIVPL-HEVIKAOCSA-N
XLogP6.42
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.74
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-3-(3,5-difluorophenyl)-2-[[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-4-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-[[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide (CID 122647611) is (2S)-3-(3,5-difluorophenyl)-2-[[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-[[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-[[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide is COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)Nc2ccnc(N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(OC)cc3)n2)cc1.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide?
The InChIKey is HWFOBPJDGDIVPL-HEVIKAOCSA-N. The full InChI is InChI=1S/C38H36F4N6O4/c1-47(29-5-9-31(51-3)10-6-29)36(49)33(19-23-15-25(39)21-26(40)16-23)44-35-13-14-43-38(46-35)45-34(20-24-17-27(41)22-28(42)18-24)37(50)48(2)30-7-11-32(52-4)12-8-30/h5-18,21-22,33-34H,19-20H2,1-4H3,(H2,43,44,45,46)/t33-,34-/m0/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide?
(2S)-3-(3,5-difluorophenyl)-2-[[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide has a molecular weight of 716.74 g/mol, XLogP of 6.42, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-2-[[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide is sourced from PubChem (CID 122647611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).