N-(cyclopropylmethyl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide

C20H24N8O2 — CID 145103344

IUPACN-(cyclopropylmethyl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
SMILESCOc1nc(C(=O)NCC2CC2)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1
InChIInChI=1S/C20H24N8O2/c1-30-20-24-17(18(29)22-11-12-4-5-12)23-19(25-20)28-9-6-13(7-10-28)15-14-3-2-8-21-16(14)27-26-15/h2-3,8,12-13H,4-7,9-11H2,1H3,(H,22,29)(H,21,26,27)
InChIKeyITVFGDTUQMONHR-UHFFFAOYSA-N
MW408.47 g/mol
LogP1.68
Rot. Bonds6

About N-(cyclopropylmethyl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide

N-(cyclopropylmethyl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide (PubChem CID 145103344) has the molecular formula C20H24N8O2 and a molecular weight of 408.47 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
PubChem CID145103344
Molecular FormulaC20H24N8O2
Molecular Weight408.47 g/mol
Exact Mass408.20
IUPAC NameN-(cyclopropylmethyl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
SMILESCOc1nc(C(=O)NCC2CC2)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1
InChIInChI=1S/C20H24N8O2/c1-30-20-24-17(18(29)22-11-12-4-5-12)23-19(25-20)28-9-6-13(7-10-28)15-14-3-2-8-21-16(14)27-26-15/h2-3,8,12-13H,4-7,9-11H2,1H3,(H,22,29)(H,21,26,27)
InChIKeyITVFGDTUQMONHR-UHFFFAOYSA-N
XLogP1.68
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide (CID 145103344) is N-(cyclopropylmethyl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide is COc1nc(C(=O)NCC2CC2)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1.
What is the InChIKey of N-(cyclopropylmethyl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
The InChIKey is ITVFGDTUQMONHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O2/c1-30-20-24-17(18(29)22-11-12-4-5-12)23-19(25-20)28-9-6-13(7-10-28)15-14-3-2-8-21-16(14)27-26-15/h2-3,8,12-13H,4-7,9-11H2,1H3,(H,22,29)(H,21,26,27).
What are the key properties of N-(cyclopropylmethyl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
N-(cyclopropylmethyl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide has a molecular weight of 408.47 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 145103344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).