[3-(aminomethyl)-3-fluoroazetidin-1-yl]-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone

C26H32FN7O3 — CID 121426690

IUPAC[3-(aminomethyl)-3-fluoroazetidin-1-yl]-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
SMILESNCC1(F)CN(C(=O)c2cc(N3CCC(c4c[nH]c5ncccc45)CC3)nc(OC[C@H]3CCCO3)n2)C1
InChIInChI=1S/C26H32FN7O3/c27-26(14-28)15-34(16-26)24(35)21-11-22(32-25(31-21)37-13-18-3-2-10-36-18)33-8-5-17(6-9-33)20-12-30-23-19(20)4-1-7-29-23/h1,4,7,11-12,17-18H,2-3,5-6,8-10,13-16,28H2,(H,29,30)/t18-/m1/s1
InChIKeyYFFWYGPGKUIPMT-GOSISDBHSA-N
MW509.59 g/mol
LogP2.42
Rot. Bonds7

About [3-(aminomethyl)-3-fluoroazetidin-1-yl]-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone

[3-(aminomethyl)-3-fluoroazetidin-1-yl]-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone (PubChem CID 121426690) has the molecular formula C26H32FN7O3 and a molecular weight of 509.59 g/mol. Its IUPAC name is [3-(aminomethyl)-3-fluoroazetidin-1-yl]-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-3-fluoroazetidin-1-yl]-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
PubChem CID121426690
Molecular FormulaC26H32FN7O3
Molecular Weight509.59 g/mol
Exact Mass509.26
IUPAC Name[3-(aminomethyl)-3-fluoroazetidin-1-yl]-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
SMILESNCC1(F)CN(C(=O)c2cc(N3CCC(c4c[nH]c5ncccc45)CC3)nc(OC[C@H]3CCCO3)n2)C1
InChIInChI=1S/C26H32FN7O3/c27-26(14-28)15-34(16-26)24(35)21-11-22(32-25(31-21)37-13-18-3-2-10-36-18)33-8-5-17(6-9-33)20-12-30-23-19(20)4-1-7-29-23/h1,4,7,11-12,17-18H,2-3,5-6,8-10,13-16,28H2,(H,29,30)/t18-/m1/s1
InChIKeyYFFWYGPGKUIPMT-GOSISDBHSA-N
XLogP2.42
TPSA122.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-(aminomethyl)-3-fluoroazetidin-1-yl]-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-fluoroazetidin-1-yl]-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?
The IUPAC name of [3-(aminomethyl)-3-fluoroazetidin-1-yl]-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone (CID 121426690) is [3-(aminomethyl)-3-fluoroazetidin-1-yl]-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone.
What is the SMILES notation for [3-(aminomethyl)-3-fluoroazetidin-1-yl]-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?
The canonical SMILES for [3-(aminomethyl)-3-fluoroazetidin-1-yl]-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone is NCC1(F)CN(C(=O)c2cc(N3CCC(c4c[nH]c5ncccc45)CC3)nc(OC[C@H]3CCCO3)n2)C1.
What is the InChIKey of [3-(aminomethyl)-3-fluoroazetidin-1-yl]-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?
The InChIKey is YFFWYGPGKUIPMT-GOSISDBHSA-N. The full InChI is InChI=1S/C26H32FN7O3/c27-26(14-28)15-34(16-26)24(35)21-11-22(32-25(31-21)37-13-18-3-2-10-36-18)33-8-5-17(6-9-33)20-12-30-23-19(20)4-1-7-29-23/h1,4,7,11-12,17-18H,2-3,5-6,8-10,13-16,28H2,(H,29,30)/t18-/m1/s1.
What are the key properties of [3-(aminomethyl)-3-fluoroazetidin-1-yl]-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?
[3-(aminomethyl)-3-fluoroazetidin-1-yl]-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone has a molecular weight of 509.59 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-fluoroazetidin-1-yl]-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 121426690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).