[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[(Z)-C-(3-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone

C23H30FN7O2 — CID 59001122

IUPAC[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[(Z)-C-(3-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone
SMILESCO/N=C(\c1ncccc1F)C1CCN(C(=O)C2CCN(Cc3cnc(N)nc3)CC2)CC1
InChIInChI=1S/C23H30FN7O2/c1-33-29-20(21-19(24)3-2-8-26-21)17-6-11-31(12-7-17)22(32)18-4-9-30(10-5-18)15-16-13-27-23(25)28-14-16/h2-3,8,13-14,17-18H,4-7,9-12,15H2,1H3,(H2,25,27,28)/b29-20-
InChIKeyQCTZHROLXFWOJF-BRPDVVIDSA-N
MW455.54 g/mol
LogP2.09
Rot. Bonds6

About [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[(Z)-C-(3-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone

[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[(Z)-C-(3-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone (PubChem CID 59001122) has the molecular formula C23H30FN7O2 and a molecular weight of 455.54 g/mol. Its IUPAC name is [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[(Z)-C-(3-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[(Z)-C-(3-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone
PubChem CID59001122
Molecular FormulaC23H30FN7O2
Molecular Weight455.54 g/mol
Exact Mass455.24
IUPAC Name[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[(Z)-C-(3-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone
SMILESCO/N=C(\c1ncccc1F)C1CCN(C(=O)C2CCN(Cc3cnc(N)nc3)CC2)CC1
InChIInChI=1S/C23H30FN7O2/c1-33-29-20(21-19(24)3-2-8-26-21)17-6-11-31(12-7-17)22(32)18-4-9-30(10-5-18)15-16-13-27-23(25)28-14-16/h2-3,8,13-14,17-18H,4-7,9-12,15H2,1H3,(H2,25,27,28)/b29-20-
InChIKeyQCTZHROLXFWOJF-BRPDVVIDSA-N
XLogP2.09
TPSA109.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[(Z)-C-(3-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

Gnf6231
CID 46927297
(3-Fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl}methanone
CID 76283989
N-[(4-fluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223222
N-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 14722184
1-[4-(4-Methylphenyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 46907685
1-[4-[3-(Dimethylamino)phenyl]-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide
CID 46907704
1-[4-[3-(Dimethylamino)phenyl]-2-pyrimidinyl]-4-piperidinecarboxamide
CID 46907720
1-[5-[3-(Dimethylamino)phenyl]-2-pyrimidinyl]-4-piperidinecarboxamide
CID 46907753
1-[6-[6-Amino-4-(trifluoromethyl)pyridin-3-yl]-2-morpholin-4-ylpyrimidin-4-yl]piperidin-2-one
CID 59507788
1-acetyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide
CID 66836906
1-[4-[2-(3,3-Difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685391
1-[4-[2-Morpholin-4-yl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685483

Frequently Asked Questions

What is the IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[(Z)-C-(3-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[(Z)-C-(3-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone (CID 59001122) is [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[(Z)-C-(3-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[(Z)-C-(3-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[(Z)-C-(3-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone is CO/N=C(\c1ncccc1F)C1CCN(C(=O)C2CCN(Cc3cnc(N)nc3)CC2)CC1.
What is the InChIKey of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[(Z)-C-(3-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone?
The InChIKey is QCTZHROLXFWOJF-BRPDVVIDSA-N. The full InChI is InChI=1S/C23H30FN7O2/c1-33-29-20(21-19(24)3-2-8-26-21)17-6-11-31(12-7-17)22(32)18-4-9-30(10-5-18)15-16-13-27-23(25)28-14-16/h2-3,8,13-14,17-18H,4-7,9-12,15H2,1H3,(H2,25,27,28)/b29-20-.
What are the key properties of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[(Z)-C-(3-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone?
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[(Z)-C-(3-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone has a molecular weight of 455.54 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[(Z)-C-(3-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone is sourced from PubChem (CID 59001122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).