1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

C17H20ClN7OS — CID 135388982

IUPAC1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCOc1nccc(Sc2n[nH]c3nc(N4CCC(C)(N)CC4)cnc23)c1Cl
InChIInChI=1S/C17H20ClN7OS/c1-17(19)4-7-25(8-5-17)11-9-21-13-14(22-11)23-24-16(13)27-10-3-6-20-15(26-2)12(10)18/h3,6,9H,4-5,7-8,19H2,1-2H3,(H,22,23,24)
InChIKeyOJMIHUNFUKOEAV-UHFFFAOYSA-N
MW405.92 g/mol
LogP2.88
Rot. Bonds4

About 1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (PubChem CID 135388982) has the molecular formula C17H20ClN7OS and a molecular weight of 405.92 g/mol. Its IUPAC name is 1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
PubChem CID135388982
Molecular FormulaC17H20ClN7OS
Molecular Weight405.92 g/mol
Exact Mass405.11
IUPAC Name1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCOc1nccc(Sc2n[nH]c3nc(N4CCC(C)(N)CC4)cnc23)c1Cl
InChIInChI=1S/C17H20ClN7OS/c1-17(19)4-7-25(8-5-17)11-9-21-13-14(22-11)23-24-16(13)27-10-3-6-20-15(26-2)12(10)18/h3,6,9H,4-5,7-8,19H2,1-2H3,(H,22,23,24)
InChIKeyOJMIHUNFUKOEAV-UHFFFAOYSA-N
XLogP2.88
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.92
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The IUPAC name of 1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (CID 135388982) is 1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.
What is the SMILES notation for 1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The canonical SMILES for 1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is COc1nccc(Sc2n[nH]c3nc(N4CCC(C)(N)CC4)cnc23)c1Cl.
What is the InChIKey of 1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The InChIKey is OJMIHUNFUKOEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN7OS/c1-17(19)4-7-25(8-5-17)11-9-21-13-14(22-11)23-24-16(13)27-10-3-6-20-15(26-2)12(10)18/h3,6,9H,4-5,7-8,19H2,1-2H3,(H,22,23,24).
What are the key properties of 1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine has a molecular weight of 405.92 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is sourced from PubChem (CID 135388982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).