tert-butyl 5-[2-[5-chloro-4-[(3-hydroxycyclopentyl)carbamoyl]-2-methoxyanilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate

C33H37ClN6O5 — CID 130271061

IUPACtert-butyl 5-[2-[5-chloro-4-[(3-hydroxycyclopentyl)carbamoyl]-2-methoxyanilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
SMILESCOc1cc(C(=O)NC2CCC(O)C2)c(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(C)CN3C(=O)OC(C)(C)C)n1
InChIInChI=1S/C33H37ClN6O5/c1-32(2,3)45-31(43)40-17-33(4,5)23-12-18(11-19(16-35)28(23)40)25-9-10-36-30(38-25)39-26-15-24(34)22(14-27(26)44-6)29(42)37-20-7-8-21(41)13-20/h9-12,14-15,20-21,41H,7-8,13,17H2,1-6H3,(H,37,42)(H,36,38,39)
InChIKeyYWQXWQMYYJVWPN-UHFFFAOYSA-N
MW633.15 g/mol
LogP6.10
Rot. Bonds6

About tert-butyl 5-[2-[5-chloro-4-[(3-hydroxycyclopentyl)carbamoyl]-2-methoxyanilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate

tert-butyl 5-[2-[5-chloro-4-[(3-hydroxycyclopentyl)carbamoyl]-2-methoxyanilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate (PubChem CID 130271061) has the molecular formula C33H37ClN6O5 and a molecular weight of 633.15 g/mol. Its IUPAC name is tert-butyl 5-[2-[5-chloro-4-[(3-hydroxycyclopentyl)carbamoyl]-2-methoxyanilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-[5-chloro-4-[(3-hydroxycyclopentyl)carbamoyl]-2-methoxyanilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
PubChem CID130271061
Molecular FormulaC33H37ClN6O5
Molecular Weight633.15 g/mol
Exact Mass632.25
IUPAC Nametert-butyl 5-[2-[5-chloro-4-[(3-hydroxycyclopentyl)carbamoyl]-2-methoxyanilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
SMILESCOc1cc(C(=O)NC2CCC(O)C2)c(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(C)CN3C(=O)OC(C)(C)C)n1
InChIInChI=1S/C33H37ClN6O5/c1-32(2,3)45-31(43)40-17-33(4,5)23-12-18(11-19(16-35)28(23)40)25-9-10-36-30(38-25)39-26-15-24(34)22(14-27(26)44-6)29(42)37-20-7-8-21(41)13-20/h9-12,14-15,20-21,41H,7-8,13,17H2,1-6H3,(H,37,42)(H,36,38,39)
InChIKeyYWQXWQMYYJVWPN-UHFFFAOYSA-N
XLogP6.10
TPSA149.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.15
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5-[2-[5-chloro-4-[(3-hydroxycyclopentyl)carbamoyl]-2-methoxyanilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[2-chloro-4-[[4-[7-cyano-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-5-yl]pyrimidin-2-yl]amino]-5-methoxybenzoyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate
CID 130270958
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 5-[2-[5-chloro-2-[2-(oxan-2-yloxy)ethoxy]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
CID 130271123
CID 156662347
CID 156662347
methyl 2-chloro-4-[[4-(7-cyano-3,3-dimethyl-1,2-dihydroinden-5-yl)pyrimidin-2-yl]amino]-5-methoxybenzoate
CID 157441697
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 7-cyano-5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate
CID 138580656
CID 156662281
CID 156662281
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
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
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 (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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[5-chloro-4-[(3-hydroxycyclopentyl)carbamoyl]-2-methoxyanilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-[5-chloro-4-[(3-hydroxycyclopentyl)carbamoyl]-2-methoxyanilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate (CID 130271061) is tert-butyl 5-[2-[5-chloro-4-[(3-hydroxycyclopentyl)carbamoyl]-2-methoxyanilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-[5-chloro-4-[(3-hydroxycyclopentyl)carbamoyl]-2-methoxyanilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-[5-chloro-4-[(3-hydroxycyclopentyl)carbamoyl]-2-methoxyanilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate is COc1cc(C(=O)NC2CCC(O)C2)c(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(C)CN3C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 5-[2-[5-chloro-4-[(3-hydroxycyclopentyl)carbamoyl]-2-methoxyanilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate?
The InChIKey is YWQXWQMYYJVWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN6O5/c1-32(2,3)45-31(43)40-17-33(4,5)23-12-18(11-19(16-35)28(23)40)25-9-10-36-30(38-25)39-26-15-24(34)22(14-27(26)44-6)29(42)37-20-7-8-21(41)13-20/h9-12,14-15,20-21,41H,7-8,13,17H2,1-6H3,(H,37,42)(H,36,38,39).
What are the key properties of tert-butyl 5-[2-[5-chloro-4-[(3-hydroxycyclopentyl)carbamoyl]-2-methoxyanilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate?
tert-butyl 5-[2-[5-chloro-4-[(3-hydroxycyclopentyl)carbamoyl]-2-methoxyanilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate has a molecular weight of 633.15 g/mol, XLogP of 6.10, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[5-chloro-4-[(3-hydroxycyclopentyl)carbamoyl]-2-methoxyanilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate is sourced from PubChem (CID 130271061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).