(3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methyl-N-(1-methylindol-4-yl)piperazine-1-carboxamide

C21H25N9O — CID 121452493

IUPAC(3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methyl-N-(1-methylindol-4-yl)piperazine-1-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2cccc3c2ccn3C)CCN1c1nc(N)nc2c1cnn2C
InChIInChI=1S/C21H25N9O/c1-13-12-29(21(31)24-16-5-4-6-17-14(16)7-8-27(17)2)9-10-30(13)19-15-11-23-28(3)18(15)25-20(22)26-19/h4-8,11,13H,9-10,12H2,1-3H3,(H,24,31)(H2,22,25,26)/t13-/m0/s1
InChIKeySSYIPZRXWQXQHK-ZDUSSCGKSA-N
MW419.49 g/mol
LogP2.18
Rot. Bonds2

About (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methyl-N-(1-methylindol-4-yl)piperazine-1-carboxamide

(3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methyl-N-(1-methylindol-4-yl)piperazine-1-carboxamide (PubChem CID 121452493) has the molecular formula C21H25N9O and a molecular weight of 419.49 g/mol. Its IUPAC name is (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methyl-N-(1-methylindol-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methyl-N-(1-methylindol-4-yl)piperazine-1-carboxamide
PubChem CID121452493
Molecular FormulaC21H25N9O
Molecular Weight419.49 g/mol
Exact Mass419.22
IUPAC Name(3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methyl-N-(1-methylindol-4-yl)piperazine-1-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2cccc3c2ccn3C)CCN1c1nc(N)nc2c1cnn2C
InChIInChI=1S/C21H25N9O/c1-13-12-29(21(31)24-16-5-4-6-17-14(16)7-8-27(17)2)9-10-30(13)19-15-11-23-28(3)18(15)25-20(22)26-19/h4-8,11,13H,9-10,12H2,1-3H3,(H,24,31)(H2,22,25,26)/t13-/m0/s1
InChIKeySSYIPZRXWQXQHK-ZDUSSCGKSA-N
XLogP2.18
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.18
H-Bond Donors ≤ 52
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)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 129097013
(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
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
N-(1-methylindol-4-yl)-4-pyrazin-2-ylpiperazine-1-carboxamide
CID 56823906
(3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide
CID 129097033
tert-butyl (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-ethylpiperazine-1-carboxylate
CID 140731421
(3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
CID 118611796
(3R)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
CID 118611787
N-(1-methylindazol-4-yl)piperazine-1-carboxamide
CID 152683941
(3S)-4-(5-amino-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 129097051
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 122443883

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methyl-N-(1-methylindol-4-yl)piperazine-1-carboxamide?
The IUPAC name of (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methyl-N-(1-methylindol-4-yl)piperazine-1-carboxamide (CID 121452493) is (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methyl-N-(1-methylindol-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methyl-N-(1-methylindol-4-yl)piperazine-1-carboxamide?
The canonical SMILES for (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methyl-N-(1-methylindol-4-yl)piperazine-1-carboxamide is C[C@H]1CN(C(=O)Nc2cccc3c2ccn3C)CCN1c1nc(N)nc2c1cnn2C.
What is the InChIKey of (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methyl-N-(1-methylindol-4-yl)piperazine-1-carboxamide?
The InChIKey is SSYIPZRXWQXQHK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25N9O/c1-13-12-29(21(31)24-16-5-4-6-17-14(16)7-8-27(17)2)9-10-30(13)19-15-11-23-28(3)18(15)25-20(22)26-19/h4-8,11,13H,9-10,12H2,1-3H3,(H,24,31)(H2,22,25,26)/t13-/m0/s1.
What are the key properties of (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methyl-N-(1-methylindol-4-yl)piperazine-1-carboxamide?
(3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methyl-N-(1-methylindol-4-yl)piperazine-1-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methyl-N-(1-methylindol-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 121452493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).