2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine

C29H29FN8O — CID 155382360

IUPAC2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine
SMILESCc1nn(-c2ccccc2)c2nc(OCc3ccccc3F)c(-c3nc(N)c(N4CCCCC4)c(N)n3)cc12
InChIInChI=1S/C29H29FN8O/c1-18-21-16-22(27-33-25(31)24(26(32)34-27)37-14-8-3-9-15-37)29(39-17-19-10-6-7-13-23(19)30)35-28(21)38(36-18)20-11-4-2-5-12-20/h2,4-7,10-13,16H,3,8-9,14-15,17H2,1H3,(H4,31,32,33,34)
InChIKeyVVVDEKKSQIUUCP-UHFFFAOYSA-N
MW524.60 g/mol
LogP5.06
Rot. Bonds6

About 2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine

2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine (PubChem CID 155382360) has the molecular formula C29H29FN8O and a molecular weight of 524.60 g/mol. Its IUPAC name is 2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine
PubChem CID155382360
Molecular FormulaC29H29FN8O
Molecular Weight524.60 g/mol
Exact Mass524.24
IUPAC Name2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine
SMILESCc1nn(-c2ccccc2)c2nc(OCc3ccccc3F)c(-c3nc(N)c(N4CCCCC4)c(N)n3)cc12
InChIInChI=1S/C29H29FN8O/c1-18-21-16-22(27-33-25(31)24(26(32)34-27)37-14-8-3-9-15-37)29(39-17-19-10-6-7-13-23(19)30)35-28(21)38(36-18)20-11-4-2-5-12-20/h2,4-7,10-13,16H,3,8-9,14-15,17H2,1H3,(H4,31,32,33,34)
InChIKeyVVVDEKKSQIUUCP-UHFFFAOYSA-N
XLogP5.06
TPSA121.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine?
The IUPAC name of 2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine (CID 155382360) is 2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine is Cc1nn(-c2ccccc2)c2nc(OCc3ccccc3F)c(-c3nc(N)c(N4CCCCC4)c(N)n3)cc12.
What is the InChIKey of 2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine?
The InChIKey is VVVDEKKSQIUUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN8O/c1-18-21-16-22(27-33-25(31)24(26(32)34-27)37-14-8-3-9-15-37)29(39-17-19-10-6-7-13-23(19)30)35-28(21)38(36-18)20-11-4-2-5-12-20/h2,4-7,10-13,16H,3,8-9,14-15,17H2,1H3,(H4,31,32,33,34).
What are the key properties of 2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine?
2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine has a molecular weight of 524.60 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 155382360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).