2-(2-cyanopropan-2-yl)-N-[5-[2-[[(2R)-1-[[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methoxy]propan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide

C52H57F3N14O6 — CID 130425762

IUPAC2-(2-cyanopropan-2-yl)-N-[5-[2-[[(2R)-1-[[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methoxy]propan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(N2CCOCC2)nc(N[C@H](C)COCc2ncc(NC(=O)c3cccc(C(F)(F)F)c3)cc2-c2cc(N3CCOCC3)nc(N[C@H](C)CO)n2)n1
InChIInChI=1S/C52H57F3N14O6/c1-31(27-70)60-49-65-42(24-46(66-49)69-13-17-74-18-14-69)40-22-38(63-47(71)34-7-6-8-36(19-34)52(53,54)55)26-59-43(40)29-75-28-32(2)61-50-64-41(23-45(67-50)68-11-15-73-16-12-68)39-21-37(25-58-33(39)3)62-48(72)35-9-10-57-44(20-35)51(4,5)30-56/h6-10,19-26,31-32,70H,11-18,27-29H2,1-5H3,(H,62,72)(H,63,71)(H,60,65,66)(H,61,64,67)/t31-,32-/m1/s1
InChIKeyZOUXZZADFSSMTI-ROJLCIKYSA-N
MW1031.11 g/mol
LogP6.90
Rot. Bonds18

About 2-(2-cyanopropan-2-yl)-N-[5-[2-[[(2R)-1-[[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methoxy]propan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide

2-(2-cyanopropan-2-yl)-N-[5-[2-[[(2R)-1-[[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methoxy]propan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 130425762) has the molecular formula C52H57F3N14O6 and a molecular weight of 1031.11 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[5-[2-[[(2R)-1-[[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methoxy]propan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yl)-N-[5-[2-[[(2R)-1-[[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methoxy]propan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
PubChem CID130425762
Molecular FormulaC52H57F3N14O6
Molecular Weight1031.11 g/mol
Exact Mass1030.45
IUPAC Name2-(2-cyanopropan-2-yl)-N-[5-[2-[[(2R)-1-[[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methoxy]propan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(N2CCOCC2)nc(N[C@H](C)COCc2ncc(NC(=O)c3cccc(C(F)(F)F)c3)cc2-c2cc(N3CCOCC3)nc(N[C@H](C)CO)n2)n1
InChIInChI=1S/C52H57F3N14O6/c1-31(27-70)60-49-65-42(24-46(66-49)69-13-17-74-18-14-69)40-22-38(63-47(71)34-7-6-8-36(19-34)52(53,54)55)26-59-43(40)29-75-28-32(2)61-50-64-41(23-45(67-50)68-11-15-73-16-12-68)39-21-37(25-58-33(39)3)62-48(72)35-9-10-57-44(20-35)51(4,5)30-56/h6-10,19-26,31-32,70H,11-18,27-29H2,1-5H3,(H,62,72)(H,63,71)(H,60,65,66)(H,61,64,67)/t31-,32-/m1/s1
InChIKeyZOUXZZADFSSMTI-ROJLCIKYSA-N
XLogP6.90
TPSA250.68 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.11
LogP ≤ 56.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 2-(2-cyanopropan-2-yl)-N-[5-[2-[[(2R)-1-[[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methoxy]propan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[5-[2-[[(2R)-1-[[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methoxy]propan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[5-[2-[[(2R)-1-[[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methoxy]propan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide (CID 130425762) is 2-(2-cyanopropan-2-yl)-N-[5-[2-[[(2R)-1-[[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methoxy]propan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[5-[2-[[(2R)-1-[[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methoxy]propan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[5-[2-[[(2R)-1-[[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methoxy]propan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide is Cc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(N2CCOCC2)nc(N[C@H](C)COCc2ncc(NC(=O)c3cccc(C(F)(F)F)c3)cc2-c2cc(N3CCOCC3)nc(N[C@H](C)CO)n2)n1.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[5-[2-[[(2R)-1-[[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methoxy]propan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is ZOUXZZADFSSMTI-ROJLCIKYSA-N. The full InChI is InChI=1S/C52H57F3N14O6/c1-31(27-70)60-49-65-42(24-46(66-49)69-13-17-74-18-14-69)40-22-38(63-47(71)34-7-6-8-36(19-34)52(53,54)55)26-59-43(40)29-75-28-32(2)61-50-64-41(23-45(67-50)68-11-15-73-16-12-68)39-21-37(25-58-33(39)3)62-48(72)35-9-10-57-44(20-35)51(4,5)30-56/h6-10,19-26,31-32,70H,11-18,27-29H2,1-5H3,(H,62,72)(H,63,71)(H,60,65,66)(H,61,64,67)/t31-,32-/m1/s1.
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[5-[2-[[(2R)-1-[[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methoxy]propan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[5-[2-[[(2R)-1-[[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methoxy]propan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 1031.11 g/mol, XLogP of 6.90, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yl)-N-[5-[2-[[(2R)-1-[[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methoxy]propan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 130425762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).