tert-butyl (3R)-7-cyano-3-[(4-cyclopropylpiperazin-1-yl)methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate

C31H39N9O2 — CID 145428050

IUPACtert-butyl (3R)-7-cyano-3-[(4-cyclopropylpiperazin-1-yl)methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
SMILESCn1ccc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@](C)(CN3CCN(C5CC5)CC3)CN4C(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C31H39N9O2/c1-30(2,3)42-29(41)40-20-31(4,19-38-12-14-39(15-13-38)23-6-7-23)24-17-21(16-22(18-32)27(24)40)25-8-10-33-28(34-25)35-26-9-11-37(5)36-26/h8-11,16-17,23H,6-7,12-15,19-20H2,1-5H3,(H,33,34,35,36)/t31-/m1/s1
InChIKeyMTGHAPHBWGNYKS-WJOKGBTCSA-N
MW569.71 g/mol
LogP4.29
Rot. Bonds6

About tert-butyl (3R)-7-cyano-3-[(4-cyclopropylpiperazin-1-yl)methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate

tert-butyl (3R)-7-cyano-3-[(4-cyclopropylpiperazin-1-yl)methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate (PubChem CID 145428050) has the molecular formula C31H39N9O2 and a molecular weight of 569.71 g/mol. Its IUPAC name is tert-butyl (3R)-7-cyano-3-[(4-cyclopropylpiperazin-1-yl)methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-7-cyano-3-[(4-cyclopropylpiperazin-1-yl)methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
PubChem CID145428050
Molecular FormulaC31H39N9O2
Molecular Weight569.71 g/mol
Exact Mass569.32
IUPAC Nametert-butyl (3R)-7-cyano-3-[(4-cyclopropylpiperazin-1-yl)methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
SMILESCn1ccc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@](C)(CN3CCN(C5CC5)CC3)CN4C(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C31H39N9O2/c1-30(2,3)42-29(41)40-20-31(4,19-38-12-14-39(15-13-38)23-6-7-23)24-17-21(16-22(18-32)27(24)40)25-8-10-33-28(34-25)35-26-9-11-37(5)36-26/h8-11,16-17,23H,6-7,12-15,19-20H2,1-5H3,(H,33,34,35,36)/t31-/m1/s1
InChIKeyMTGHAPHBWGNYKS-WJOKGBTCSA-N
XLogP4.29
TPSA115.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.71
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3R)-7-cyano-3-[(4-cyclopropylpiperazin-1-yl)methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-7-cyano-3-(hydroxymethyl)-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
CID 145427995
tert-butyl (3R)-7-cyano-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
CID 161359602
CID 153281525
CID 153281525
tert-butyl 7-cyano-3-(methoxymethyl)-3-methyl-5-[2-[[1-methyl-5-(3-methyloxetan-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
CID 166770789
tert-butyl 7-cyano-3-(hydroxymethyl)-3-methyl-5-[2-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
CID 138580428
tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-3-methyl-5-[2-[[1-methyl-5-(4-methylmorpholin-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
CID 153281685
tert-butyl 5-[2-[(5-chloro-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-7-cyano-3-(methoxymethyl)-3-methyl-2H-indole-1-carboxylate
CID 130268736
tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate
CID 153471911
tert-butyl 5-[2-[5-chloro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
CID 130270601
tert-butyl 7-cyano-5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate
CID 138580656
tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[(6-ethoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate
CID 153471907
tert-butyl 7-cyano-5-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-3-(2-methylsulfonyloxyethoxymethyl)-2H-indole-1-carboxylate
CID 130268040

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-7-cyano-3-[(4-cyclopropylpiperazin-1-yl)methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl (3R)-7-cyano-3-[(4-cyclopropylpiperazin-1-yl)methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate (CID 145428050) is tert-butyl (3R)-7-cyano-3-[(4-cyclopropylpiperazin-1-yl)methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-7-cyano-3-[(4-cyclopropylpiperazin-1-yl)methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-7-cyano-3-[(4-cyclopropylpiperazin-1-yl)methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate is Cn1ccc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@](C)(CN3CCN(C5CC5)CC3)CN4C(=O)OC(C)(C)C)n2)n1.
What is the InChIKey of tert-butyl (3R)-7-cyano-3-[(4-cyclopropylpiperazin-1-yl)methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate?
The InChIKey is MTGHAPHBWGNYKS-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H39N9O2/c1-30(2,3)42-29(41)40-20-31(4,19-38-12-14-39(15-13-38)23-6-7-23)24-17-21(16-22(18-32)27(24)40)25-8-10-33-28(34-25)35-26-9-11-37(5)36-26/h8-11,16-17,23H,6-7,12-15,19-20H2,1-5H3,(H,33,34,35,36)/t31-/m1/s1.
What are the key properties of tert-butyl (3R)-7-cyano-3-[(4-cyclopropylpiperazin-1-yl)methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate?
tert-butyl (3R)-7-cyano-3-[(4-cyclopropylpiperazin-1-yl)methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate has a molecular weight of 569.71 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-7-cyano-3-[(4-cyclopropylpiperazin-1-yl)methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate is sourced from PubChem (CID 145428050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).