tert-butyl 2-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]pyrrole-1-carboxylate

C31H33N7O3 — CID 121272392

IUPACtert-butyl 2-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]pyrrole-1-carboxylate
SMILESCn1ncc2ccc(-c3cc(Nc4ccc(-c5cccn5C(=O)OC(C)(C)C)cc4)nc(N4CCOCC4)n3)cc21
InChIInChI=1S/C31H33N7O3/c1-31(2,3)41-30(39)38-13-5-6-26(38)21-9-11-24(12-10-21)33-28-19-25(34-29(35-28)37-14-16-40-17-15-37)22-7-8-23-20-32-36(4)27(23)18-22/h5-13,18-20H,14-17H2,1-4H3,(H,33,34,35)
InChIKeyDRHUTRNXDWLORE-UHFFFAOYSA-N
MW551.65 g/mol
LogP5.86
Rot. Bonds5

About tert-butyl 2-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]pyrrole-1-carboxylate

tert-butyl 2-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]pyrrole-1-carboxylate (PubChem CID 121272392) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is tert-butyl 2-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]pyrrole-1-carboxylate
PubChem CID121272392
Molecular FormulaC31H33N7O3
Molecular Weight551.65 g/mol
Exact Mass551.26
IUPAC Nametert-butyl 2-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]pyrrole-1-carboxylate
SMILESCn1ncc2ccc(-c3cc(Nc4ccc(-c5cccn5C(=O)OC(C)(C)C)cc4)nc(N4CCOCC4)n3)cc21
InChIInChI=1S/C31H33N7O3/c1-31(2,3)41-30(39)38-13-5-6-26(38)21-9-11-24(12-10-21)33-28-19-25(34-29(35-28)37-14-16-40-17-15-37)22-7-8-23-20-32-36(4)27(23)18-22/h5-13,18-20H,14-17H2,1-4H3,(H,33,34,35)
InChIKeyDRHUTRNXDWLORE-UHFFFAOYSA-N
XLogP5.86
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]pyrrole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one
CID 159215910
N-ethyl-4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzamide
CID 121275797
3-methyl-1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one
CID 160707838
methyl 4-[[6-(1-methylindazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 121276049
6-(1-methylindazol-6-yl)-2-morpholin-4-yl-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrimidin-4-amine
CID 121272367
N-(4-chlorophenyl)-6-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-2-morpholin-4-ylpyrimidin-4-amine
CID 121272441
methyl 4-[[6-(1-cyclopropylindazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 121276037
4-[[2-morpholin-4-yl-6-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid
CID 121275994
methyl 5-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]pyridine-2-carboxylate
CID 121276017
methyl 4-[[6-[3-(2-methoxyethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 121272534
6-[6-(methylamino)-3-pyridinyl]-2-morpholin-4-yl-N-phenylpyrimidin-4-amine
CID 71177854
methyl 4-[[6-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 138656789

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]pyrrole-1-carboxylate (CID 121272392) is tert-butyl 2-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]pyrrole-1-carboxylate is Cn1ncc2ccc(-c3cc(Nc4ccc(-c5cccn5C(=O)OC(C)(C)C)cc4)nc(N4CCOCC4)n3)cc21.
What is the InChIKey of tert-butyl 2-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]pyrrole-1-carboxylate?
The InChIKey is DRHUTRNXDWLORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-31(2,3)41-30(39)38-13-5-6-26(38)21-9-11-24(12-10-21)33-28-19-25(34-29(35-28)37-14-16-40-17-15-37)22-7-8-23-20-32-36(4)27(23)18-22/h5-13,18-20H,14-17H2,1-4H3,(H,33,34,35).
What are the key properties of tert-butyl 2-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]pyrrole-1-carboxylate?
tert-butyl 2-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]pyrrole-1-carboxylate has a molecular weight of 551.65 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]pyrrole-1-carboxylate is sourced from PubChem (CID 121272392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).