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

C25H32FN7O3 — CID 121409232

IUPAC[3-(aminomethyl)-3-fluoroazetidin-1-yl]-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
SMILESCOC[C@@H](C)Oc1nc(C(=O)N2CC(F)(CN)C2)cc(N2CCC(c3c[nH]c4ncccc34)CC2)n1
InChIInChI=1S/C25H32FN7O3/c1-16(12-35-2)36-24-30-20(23(34)33-14-25(26,13-27)15-33)10-21(31-24)32-8-5-17(6-9-32)19-11-29-22-18(19)4-3-7-28-22/h3-4,7,10-11,16-17H,5-6,8-9,12-15,27H2,1-2H3,(H,28,29)/t16-/m1/s1
InChIKeyACERETNSNAWBGM-MRXNPFEDSA-N
MW497.58 g/mol
LogP2.27
Rot. Bonds8

About [3-(aminomethyl)-3-fluoroazetidin-1-yl]-[2-[(2R)-1-methoxypropan-2-yl]oxy-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)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone (PubChem CID 121409232) has the molecular formula C25H32FN7O3 and a molecular weight of 497.58 g/mol. Its IUPAC name is [3-(aminomethyl)-3-fluoroazetidin-1-yl]-[2-[(2R)-1-methoxypropan-2-yl]oxy-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)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
PubChem CID121409232
Molecular FormulaC25H32FN7O3
Molecular Weight497.58 g/mol
Exact Mass497.26
IUPAC Name[3-(aminomethyl)-3-fluoroazetidin-1-yl]-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
SMILESCOC[C@@H](C)Oc1nc(C(=O)N2CC(F)(CN)C2)cc(N2CCC(c3c[nH]c4ncccc34)CC2)n1
InChIInChI=1S/C25H32FN7O3/c1-16(12-35-2)36-24-30-20(23(34)33-14-25(26,13-27)15-33)10-21(31-24)32-8-5-17(6-9-32)19-11-29-22-18(19)4-3-7-28-22/h3-4,7,10-11,16-17H,5-6,8-9,12-15,27H2,1-2H3,(H,28,29)/t16-/m1/s1
InChIKeyACERETNSNAWBGM-MRXNPFEDSA-N
XLogP2.27
TPSA122.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-(aminomethyl)-3-fluoroazetidin-1-yl]-[2-[(2R)-1-methoxypropan-2-yl]oxy-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)-1-methoxypropan-2-yl]oxy-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)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone (CID 121409232) is [3-(aminomethyl)-3-fluoroazetidin-1-yl]-[2-[(2R)-1-methoxypropan-2-yl]oxy-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)-1-methoxypropan-2-yl]oxy-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)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone is COC[C@@H](C)Oc1nc(C(=O)N2CC(F)(CN)C2)cc(N2CCC(c3c[nH]c4ncccc34)CC2)n1.
What is the InChIKey of [3-(aminomethyl)-3-fluoroazetidin-1-yl]-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?
The InChIKey is ACERETNSNAWBGM-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H32FN7O3/c1-16(12-35-2)36-24-30-20(23(34)33-14-25(26,13-27)15-33)10-21(31-24)32-8-5-17(6-9-32)19-11-29-22-18(19)4-3-7-28-22/h3-4,7,10-11,16-17H,5-6,8-9,12-15,27H2,1-2H3,(H,28,29)/t16-/m1/s1.
What are the key properties of [3-(aminomethyl)-3-fluoroazetidin-1-yl]-[2-[(2R)-1-methoxypropan-2-yl]oxy-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)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone has a molecular weight of 497.58 g/mol, XLogP of 2.27, 8 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)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 121409232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).