N-(2,3-dihydro-1H-inden-5-yl)-3-methyl-4-(1-methyl-6-methylsulfonylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide

C22H27N7O3S — CID 140731411

IUPACN-(2,3-dihydro-1H-inden-5-yl)-3-methyl-4-(1-methyl-6-methylsulfonylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCC1CN(C(=O)Nc2ccc3c(c2)CCC3)CCN1c1nc(S(C)(=O)=O)nc2c1cnn2C
InChIInChI=1S/C22H27N7O3S/c1-14-13-28(22(30)24-17-8-7-15-5-4-6-16(15)11-17)9-10-29(14)20-18-12-23-27(2)19(18)25-21(26-20)33(3,31)32/h7-8,11-12,14H,4-6,9-10,13H2,1-3H3,(H,24,30)
InChIKeyBNEQVPQYAJJEMQ-UHFFFAOYSA-N
MW469.57 g/mol
LogP2.00
Rot. Bonds3

About N-(2,3-dihydro-1H-inden-5-yl)-3-methyl-4-(1-methyl-6-methylsulfonylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide

N-(2,3-dihydro-1H-inden-5-yl)-3-methyl-4-(1-methyl-6-methylsulfonylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 140731411) has the molecular formula C22H27N7O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-yl)-3-methyl-4-(1-methyl-6-methylsulfonylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-5-yl)-3-methyl-4-(1-methyl-6-methylsulfonylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID140731411
Molecular FormulaC22H27N7O3S
Molecular Weight469.57 g/mol
Exact Mass469.19
IUPAC NameN-(2,3-dihydro-1H-inden-5-yl)-3-methyl-4-(1-methyl-6-methylsulfonylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCC1CN(C(=O)Nc2ccc3c(c2)CCC3)CCN1c1nc(S(C)(=O)=O)nc2c1cnn2C
InChIInChI=1S/C22H27N7O3S/c1-14-13-28(22(30)24-17-8-7-15-5-4-6-16(15)11-17)9-10-29(14)20-18-12-23-27(2)19(18)25-21(26-20)33(3,31)32/h7-8,11-12,14H,4-6,9-10,13H2,1-3H3,(H,24,30)
InChIKeyBNEQVPQYAJJEMQ-UHFFFAOYSA-N
XLogP2.00
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-N-(2,3-dihydro-1H-inden-5-yl)-3-methylpiperazine-1-carboxamide
CID 121452565
(3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylic acid
CID 129097052
(3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methyl-N-(1-methylindol-4-yl)piperazine-1-carboxamide
CID 121452493
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetamide
CID 16618426
(3R)-N-(2,3-dihydro-1H-inden-5-yl)-3-hydroxypyrrolidine-1-carboxamide
CID 111431168
(3S)-4-(6-amino-1-methylpyrazolo[5,4-b]pyridin-4-yl)-N-[6-(dimethylamino)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide
CID 129072911
(3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
CID 118611796
N-(2,3-dihydro-1H-inden-5-yl)-4-(2-methyl-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)piperazine-1-carboxamide
CID 53184272
(3R)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
CID 118611787
(3R)-N-(2,3-dihydro-1H-inden-5-yl)-3-[(1-methylimidazol-2-yl)methyl]piperidine-1-carboxamide
CID 97075864
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-methylsulfonylpropanamide
CID 94784927
N-(2,3-dihydro-1H-inden-5-yl)-4-[4-(2-methylpropyl)-3-oxopyrido[3,4-b]pyrazin-2-yl]piperazine-1-carboxamide
CID 53194753

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-3-methyl-4-(1-methyl-6-methylsulfonylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-3-methyl-4-(1-methyl-6-methylsulfonylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 140731411) is N-(2,3-dihydro-1H-inden-5-yl)-3-methyl-4-(1-methyl-6-methylsulfonylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-yl)-3-methyl-4-(1-methyl-6-methylsulfonylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-5-yl)-3-methyl-4-(1-methyl-6-methylsulfonylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide is CC1CN(C(=O)Nc2ccc3c(c2)CCC3)CCN1c1nc(S(C)(=O)=O)nc2c1cnn2C.
What is the InChIKey of N-(2,3-dihydro-1H-inden-5-yl)-3-methyl-4-(1-methyl-6-methylsulfonylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is BNEQVPQYAJJEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3S/c1-14-13-28(22(30)24-17-8-7-15-5-4-6-16(15)11-17)9-10-29(14)20-18-12-23-27(2)19(18)25-21(26-20)33(3,31)32/h7-8,11-12,14H,4-6,9-10,13H2,1-3H3,(H,24,30).
What are the key properties of N-(2,3-dihydro-1H-inden-5-yl)-3-methyl-4-(1-methyl-6-methylsulfonylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
N-(2,3-dihydro-1H-inden-5-yl)-3-methyl-4-(1-methyl-6-methylsulfonylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 469.57 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-5-yl)-3-methyl-4-(1-methyl-6-methylsulfonylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 140731411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).