tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

C37H41ClN6O5 — CID 58916556

IUPACtert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCC2CCCCC2)nc2c(C(=O)Nc3ccccc3Cl)cnn12
InChIInChI=1S/C37H41ClN6O5/c1-21-23-16-17-28(25(23)15-14-24(21)36(48)49-37(2,3)4)42-35(47)31-18-30(34(46)39-19-22-10-6-5-7-11-22)41-32-26(20-40-44(31)32)33(45)43-29-13-9-8-12-27(29)38/h8-9,12-15,18,20,22,28H,5-7,10-11,16-17,19H2,1-4H3,(H,39,46)(H,42,47)(H,43,45)/t28-/m0/s1
InChIKeyVNIAZUNSBUJVEA-NDEPHWFRSA-N
MW685.23 g/mol
LogP6.63
Rot. Bonds8

About tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 58916556) has the molecular formula C37H41ClN6O5 and a molecular weight of 685.23 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID58916556
Molecular FormulaC37H41ClN6O5
Molecular Weight685.23 g/mol
Exact Mass684.28
IUPAC Nametert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCC2CCCCC2)nc2c(C(=O)Nc3ccccc3Cl)cnn12
InChIInChI=1S/C37H41ClN6O5/c1-21-23-16-17-28(25(23)15-14-24(21)36(48)49-37(2,3)4)42-35(47)31-18-30(34(46)39-19-22-10-6-5-7-11-22)41-32-26(20-40-44(31)32)33(45)43-29-13-9-8-12-27(29)38/h8-9,12-15,18,20,22,28H,5-7,10-11,16-17,19H2,1-4H3,(H,39,46)(H,42,47)(H,43,45)/t28-/m0/s1
InChIKeyVNIAZUNSBUJVEA-NDEPHWFRSA-N
XLogP6.63
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.23
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58916608
(1S)-1-[[3-[(4-chlorophenyl)carbamoyl]-5-(cycloheptylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25019166
(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(1-hydroxycyclohexyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58916615
(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59462998
(1R)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25018382
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-N-(2-chlorophenyl)-5-N-[(3,4,5-trifluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
CID 58916644
2-chloroaniline;5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 160744086
5-methyl-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 69274142
ethyl 5-methyl-7-[[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 69272886
5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-5-(2-iodopropan-2-yloxycarbonyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 147341161
tert-butyl (1S)-1-[[3-fluoro-5-(1H-indazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59461390
(3,5-difluorophenyl)methanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methane
CID 161047604

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 58916556) is tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCC2CCCCC2)nc2c(C(=O)Nc3ccccc3Cl)cnn12.
What is the InChIKey of tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is VNIAZUNSBUJVEA-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H41ClN6O5/c1-21-23-16-17-28(25(23)15-14-24(21)36(48)49-37(2,3)4)42-35(47)31-18-30(34(46)39-19-22-10-6-5-7-11-22)41-32-26(20-40-44(31)32)33(45)43-29-13-9-8-12-27(29)38/h8-9,12-15,18,20,22,28H,5-7,10-11,16-17,19H2,1-4H3,(H,39,46)(H,42,47)(H,43,45)/t28-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 685.23 g/mol, XLogP of 6.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 58916556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).