1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine

C24H32N8O — CID 156813398

IUPAC1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCOc1cc(C2CCNCC2)cnc1Cn1ncc2nc(N)nc(NCC3CC4(CC4)C3)c21
InChIInChI=1S/C24H32N8O/c1-33-20-8-17(16-2-6-26-7-3-16)12-27-19(20)14-32-21-18(13-29-32)30-23(25)31-22(21)28-11-15-9-24(10-15)4-5-24/h8,12-13,15-16,26H,2-7,9-11,14H2,1H3,(H3,25,28,30,31)
InChIKeyNWVKHWDBRITOGT-UHFFFAOYSA-N
MW448.58 g/mol
LogP2.93
Rot. Bonds7

About 1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine

1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 156813398) has the molecular formula C24H32N8O and a molecular weight of 448.58 g/mol. Its IUPAC name is 1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine
PubChem CID156813398
Molecular FormulaC24H32N8O
Molecular Weight448.58 g/mol
Exact Mass448.27
IUPAC Name1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCOc1cc(C2CCNCC2)cnc1Cn1ncc2nc(N)nc(NCC3CC4(CC4)C3)c21
InChIInChI=1S/C24H32N8O/c1-33-20-8-17(16-2-6-26-7-3-16)12-27-19(20)14-32-21-18(13-29-32)30-23(25)31-22(21)28-11-15-9-24(10-15)4-5-24/h8,12-13,15-16,26H,2-7,9-11,14H2,1H3,(H3,25,28,30,31)
InChIKeyNWVKHWDBRITOGT-UHFFFAOYSA-N
XLogP2.93
TPSA115.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The IUPAC name of 1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine (CID 156813398) is 1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine.
What is the SMILES notation for 1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The canonical SMILES for 1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine is COc1cc(C2CCNCC2)cnc1Cn1ncc2nc(N)nc(NCC3CC4(CC4)C3)c21.
What is the InChIKey of 1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The InChIKey is NWVKHWDBRITOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O/c1-33-20-8-17(16-2-6-26-7-3-16)12-27-19(20)14-32-21-18(13-29-32)30-23(25)31-22(21)28-11-15-9-24(10-15)4-5-24/h8,12-13,15-16,26H,2-7,9-11,14H2,1H3,(H3,25,28,30,31).
What are the key properties of 1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine?
1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine has a molecular weight of 448.58 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 156813398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).