[4-[2-[2-(2,6-difluoroanilino)-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]methanol

C24H23F2N7O2 — CID 90098621

IUPAC[4-[2-[2-(2,6-difluoroanilino)-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]methanol
SMILESCOc1cncc2nc(-c3ccnc(Nc4c(F)cccc4F)c3)nc(N3CCNC(CO)C3)c12
InChIInChI=1S/C24H23F2N7O2/c1-35-19-11-27-10-18-21(19)24(33-8-7-28-15(12-33)13-34)32-23(30-18)14-5-6-29-20(9-14)31-22-16(25)3-2-4-17(22)26/h2-6,9-11,15,28,34H,7-8,12-13H2,1H3,(H,29,31)
InChIKeyISRNJCVSTDYQBI-UHFFFAOYSA-N
MW479.49 g/mol
LogP2.89
Rot. Bonds6

About [4-[2-[2-(2,6-difluoroanilino)-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]methanol

[4-[2-[2-(2,6-difluoroanilino)-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]methanol (PubChem CID 90098621) has the molecular formula C24H23F2N7O2 and a molecular weight of 479.49 g/mol. Its IUPAC name is [4-[2-[2-(2,6-difluoroanilino)-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]methanol.

Molecular Properties

Compound Name[4-[2-[2-(2,6-difluoroanilino)-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]methanol
PubChem CID90098621
Molecular FormulaC24H23F2N7O2
Molecular Weight479.49 g/mol
Exact Mass479.19
IUPAC Name[4-[2-[2-(2,6-difluoroanilino)-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]methanol
SMILESCOc1cncc2nc(-c3ccnc(Nc4c(F)cccc4F)c3)nc(N3CCNC(CO)C3)c12
InChIInChI=1S/C24H23F2N7O2/c1-35-19-11-27-10-18-21(19)24(33-8-7-28-15(12-33)13-34)32-23(30-18)14-5-6-29-20(9-14)31-22-16(25)3-2-4-17(22)26/h2-6,9-11,15,28,34H,7-8,12-13H2,1H3,(H,29,31)
InChIKeyISRNJCVSTDYQBI-UHFFFAOYSA-N
XLogP2.89
TPSA108.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(2,6-difluoroanilino)-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]methanol?
The IUPAC name of [4-[2-[2-(2,6-difluoroanilino)-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]methanol (CID 90098621) is [4-[2-[2-(2,6-difluoroanilino)-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]methanol.
What is the SMILES notation for [4-[2-[2-(2,6-difluoroanilino)-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]methanol?
The canonical SMILES for [4-[2-[2-(2,6-difluoroanilino)-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]methanol is COc1cncc2nc(-c3ccnc(Nc4c(F)cccc4F)c3)nc(N3CCNC(CO)C3)c12.
What is the InChIKey of [4-[2-[2-(2,6-difluoroanilino)-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]methanol?
The InChIKey is ISRNJCVSTDYQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O2/c1-35-19-11-27-10-18-21(19)24(33-8-7-28-15(12-33)13-34)32-23(30-18)14-5-6-29-20(9-14)31-22-16(25)3-2-4-17(22)26/h2-6,9-11,15,28,34H,7-8,12-13H2,1H3,(H,29,31).
What are the key properties of [4-[2-[2-(2,6-difluoroanilino)-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]methanol?
[4-[2-[2-(2,6-difluoroanilino)-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]methanol has a molecular weight of 479.49 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(2,6-difluoroanilino)-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]methanol is sourced from PubChem (CID 90098621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).