4-[2-amino-5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

C23H22ClF2N7O2 — CID 154157753

IUPAC4-[2-amino-5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCC(=NOc1ccnc(Cl)c1)c1cnc(N)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1
InChIInChI=1S/C23H22ClF2N7O2/c1-13(32-35-15-5-8-28-19(24)11-15)16-12-29-22(27)30-20(16)14-6-9-33(10-7-14)23(34)31-21-17(25)3-2-4-18(21)26/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,31,34)(H2,27,29,30)
InChIKeyPIVZQQMLASODRN-UHFFFAOYSA-N
MW501.93 g/mol
LogP4.60
Rot. Bonds5

About 4-[2-amino-5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

4-[2-amino-5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (PubChem CID 154157753) has the molecular formula C23H22ClF2N7O2 and a molecular weight of 501.93 g/mol. Its IUPAC name is 4-[2-amino-5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
PubChem CID154157753
Molecular FormulaC23H22ClF2N7O2
Molecular Weight501.93 g/mol
Exact Mass501.15
IUPAC Name4-[2-amino-5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCC(=NOc1ccnc(Cl)c1)c1cnc(N)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1
InChIInChI=1S/C23H22ClF2N7O2/c1-13(32-35-15-5-8-28-19(24)11-15)16-12-29-22(27)30-20(16)14-6-9-33(10-7-14)23(34)31-21-17(25)3-2-4-18(21)26/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,31,34)(H2,27,29,30)
InChIKeyPIVZQQMLASODRN-UHFFFAOYSA-N
XLogP4.60
TPSA118.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.93
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[2-amino-5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (CID 154157753) is 4-[2-amino-5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[2-amino-5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is CC(=NOc1ccnc(Cl)c1)c1cnc(N)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1.
What is the InChIKey of 4-[2-amino-5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The InChIKey is PIVZQQMLASODRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N7O2/c1-13(32-35-15-5-8-28-19(24)11-15)16-12-29-22(27)30-20(16)14-6-9-33(10-7-14)23(34)31-21-17(25)3-2-4-18(21)26/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,31,34)(H2,27,29,30).
What are the key properties of 4-[2-amino-5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
4-[2-amino-5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide has a molecular weight of 501.93 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 154157753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).