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

C24H27N7O3 — CID 145427995

IUPACtert-butyl (3R)-7-cyano-3-(hydroxymethyl)-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)(CO)CN4C(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C24H27N7O3/c1-23(2,3)34-22(33)31-13-24(4,14-32)17-11-15(10-16(12-25)20(17)31)18-6-8-26-21(27-18)28-19-7-9-30(5)29-19/h6-11,32H,13-14H2,1-5H3,(H,26,27,28,29)/t24-/m1/s1
InChIKeyTWJBNZLDCLWDDF-XMMPIXPASA-N
MW461.53 g/mol
LogP3.50
Rot. Bonds4

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

tert-butyl (3R)-7-cyano-3-(hydroxymethyl)-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate (PubChem CID 145427995) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is tert-butyl (3R)-7-cyano-3-(hydroxymethyl)-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-(hydroxymethyl)-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
PubChem CID145427995
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Nametert-butyl (3R)-7-cyano-3-(hydroxymethyl)-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)(CO)CN4C(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C24H27N7O3/c1-23(2,3)34-22(33)31-13-24(4,14-32)17-11-15(10-16(12-25)20(17)31)18-6-8-26-21(27-18)28-19-7-9-30(5)29-19/h6-11,32H,13-14H2,1-5H3,(H,26,27,28,29)/t24-/m1/s1
InChIKeyTWJBNZLDCLWDDF-XMMPIXPASA-N
XLogP3.50
TPSA129.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3R)-7-cyano-3-(hydroxymethyl)-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-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
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
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 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 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-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 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 (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 7-cyano-5-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-3-(2-methylsulfonyloxyethoxymethyl)-2H-indole-1-carboxylate
CID 130268040
(3S)-3-(aminomethyl)-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
CID 145428212
(3R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
CID 145428079
tert-butyl 5-[2-[(5-chloro-2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-7-cyano-3-methyl-3-(2-methylsulfonyloxyethoxymethyl)-2H-indole-1-carboxylate
CID 130268205

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-7-cyano-3-(hydroxymethyl)-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-(hydroxymethyl)-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate (CID 145427995) is tert-butyl (3R)-7-cyano-3-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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)(CO)CN4C(=O)OC(C)(C)C)n2)n1.
What is the InChIKey of tert-butyl (3R)-7-cyano-3-(hydroxymethyl)-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate?
The InChIKey is TWJBNZLDCLWDDF-XMMPIXPASA-N. The full InChI is InChI=1S/C24H27N7O3/c1-23(2,3)34-22(33)31-13-24(4,14-32)17-11-15(10-16(12-25)20(17)31)18-6-8-26-21(27-18)28-19-7-9-30(5)29-19/h6-11,32H,13-14H2,1-5H3,(H,26,27,28,29)/t24-/m1/s1.
What are the key properties of tert-butyl (3R)-7-cyano-3-(hydroxymethyl)-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate?
tert-butyl (3R)-7-cyano-3-(hydroxymethyl)-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate has a molecular weight of 461.53 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-7-cyano-3-(hydroxymethyl)-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate is sourced from PubChem (CID 145427995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).