[2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanol

C25H27FN6O2 — CID 135244591

IUPAC[2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanol
SMILESCOc1ccccc1C(O)N1CCCCC1CNc1nc(-c2c[nH]c3ncccc23)ncc1F
InChIInChI=1S/C25H27FN6O2/c1-34-21-10-3-2-8-18(21)25(33)32-12-5-4-7-16(32)13-28-24-20(26)15-30-23(31-24)19-14-29-22-17(19)9-6-11-27-22/h2-3,6,8-11,14-16,25,33H,4-5,7,12-13H2,1H3,(H,27,29)(H,28,30,31)
InChIKeyGJQDYUCVUQACJD-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.13
Rot. Bonds7

About [2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanol

[2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanol (PubChem CID 135244591) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is [2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanol.

Molecular Properties

Compound Name[2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanol
PubChem CID135244591
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC Name[2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanol
SMILESCOc1ccccc1C(O)N1CCCCC1CNc1nc(-c2c[nH]c3ncccc23)ncc1F
InChIInChI=1S/C25H27FN6O2/c1-34-21-10-3-2-8-18(21)25(33)32-12-5-4-7-16(32)13-28-24-20(26)15-30-23(31-24)19-14-29-22-17(19)9-6-11-27-22/h2-3,6,8-11,14-16,25,33H,4-5,7,12-13H2,1H3,(H,27,29)(H,28,30,31)
InChIKeyGJQDYUCVUQACJD-UHFFFAOYSA-N
XLogP4.13
TPSA99.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanol?
The IUPAC name of [2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanol (CID 135244591) is [2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanol.
What is the SMILES notation for [2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanol?
The canonical SMILES for [2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanol is COc1ccccc1C(O)N1CCCCC1CNc1nc(-c2c[nH]c3ncccc23)ncc1F.
What is the InChIKey of [2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanol?
The InChIKey is GJQDYUCVUQACJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-34-21-10-3-2-8-18(21)25(33)32-12-5-4-7-16(32)13-28-24-20(26)15-30-23(31-24)19-14-29-22-17(19)9-6-11-27-22/h2-3,6,8-11,14-16,25,33H,4-5,7,12-13H2,1H3,(H,27,29)(H,28,30,31).
What are the key properties of [2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanol?
[2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanol has a molecular weight of 462.53 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanol is sourced from PubChem (CID 135244591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).