(3S)-4-(6-amino-1-methylpyrazolo[5,4-b]pyridin-4-yl)-N-[6-(dimethylamino)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide

C21H29N9O — CID 129072911

IUPAC(3S)-4-(6-amino-1-methylpyrazolo[5,4-b]pyridin-4-yl)-N-[6-(dimethylamino)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide
SMILESCc1nc(N(C)C)ccc1NC(=O)N1CCN(c2cc(N)nc3c2cnn3C)[C@@H](C)C1
InChIInChI=1S/C21H29N9O/c1-13-12-29(21(31)25-16-6-7-19(27(3)4)24-14(16)2)8-9-30(13)17-10-18(22)26-20-15(17)11-23-28(20)5/h6-7,10-11,13H,8-9,12H2,1-5H3,(H2,22,26)(H,25,31)/t13-/m0/s1
InChIKeyFODILWHYPDMQMD-ZDUSSCGKSA-N
MW423.53 g/mol
LogP2.06
Rot. Bonds3

About (3S)-4-(6-amino-1-methylpyrazolo[5,4-b]pyridin-4-yl)-N-[6-(dimethylamino)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide

(3S)-4-(6-amino-1-methylpyrazolo[5,4-b]pyridin-4-yl)-N-[6-(dimethylamino)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide (PubChem CID 129072911) has the molecular formula C21H29N9O and a molecular weight of 423.53 g/mol. Its IUPAC name is (3S)-4-(6-amino-1-methylpyrazolo[5,4-b]pyridin-4-yl)-N-[6-(dimethylamino)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-(6-amino-1-methylpyrazolo[5,4-b]pyridin-4-yl)-N-[6-(dimethylamino)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide
PubChem CID129072911
Molecular FormulaC21H29N9O
Molecular Weight423.53 g/mol
Exact Mass423.25
IUPAC Name(3S)-4-(6-amino-1-methylpyrazolo[5,4-b]pyridin-4-yl)-N-[6-(dimethylamino)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide
SMILESCc1nc(N(C)C)ccc1NC(=O)N1CCN(c2cc(N)nc3c2cnn3C)[C@@H](C)C1
InChIInChI=1S/C21H29N9O/c1-13-12-29(21(31)25-16-6-7-19(27(3)4)24-14(16)2)8-9-30(13)17-10-18(22)26-20-15(17)11-23-28(20)5/h6-7,10-11,13H,8-9,12H2,1-5H3,(H2,22,26)(H,25,31)/t13-/m0/s1
InChIKeyFODILWHYPDMQMD-ZDUSSCGKSA-N
XLogP2.06
TPSA108.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(6-amino-1-methylpyrazolo[5,4-b]pyridin-4-yl)-N-[6-(dimethylamino)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide?
The IUPAC name of (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) is (3S)-4-(6-amino-1-methylpyrazolo[5,4-b]pyridin-4-yl)-N-[6-(dimethylamino)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for (3S)-4-(6-amino-1-methylpyrazolo[5,4-b]pyridin-4-yl)-N-[6-(dimethylamino)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide?
The canonical SMILES for (3S)-4-(6-amino-1-methylpyrazolo[5,4-b]pyridin-4-yl)-N-[6-(dimethylamino)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide is Cc1nc(N(C)C)ccc1NC(=O)N1CCN(c2cc(N)nc3c2cnn3C)[C@@H](C)C1.
What is the InChIKey of (3S)-4-(6-amino-1-methylpyrazolo[5,4-b]pyridin-4-yl)-N-[6-(dimethylamino)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide?
The InChIKey is FODILWHYPDMQMD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H29N9O/c1-13-12-29(21(31)25-16-6-7-19(27(3)4)24-14(16)2)8-9-30(13)17-10-18(22)26-20-15(17)11-23-28(20)5/h6-7,10-11,13H,8-9,12H2,1-5H3,(H2,22,26)(H,25,31)/t13-/m0/s1.
What are the key properties of (3S)-4-(6-amino-1-methylpyrazolo[5,4-b]pyridin-4-yl)-N-[6-(dimethylamino)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide?
(3S)-4-(6-amino-1-methylpyrazolo[5,4-b]pyridin-4-yl)-N-[6-(dimethylamino)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide has a molecular weight of 423.53 g/mol, XLogP of 2.06, 3 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-b]pyridin-4-yl)-N-[6-(dimethylamino)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 129072911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).