3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-[(2S)-2-methyl-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]pyridin-2-amine

C30H37Cl2FN6O2 — CID 78320599

IUPAC3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-[(2S)-2-methyl-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]pyridin-2-amine
SMILESCOc1cc(N2CCN(C3CCN(C)CC3)C[C@@H]2C)ncc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C30H37Cl2FN6O2/c1-18-17-38(21-7-9-37(3)10-8-21)11-12-39(18)27-14-25(40-4)22(16-35-27)20-13-26(30(34)36-15-20)41-19(2)28-23(31)5-6-24(33)29(28)32/h5-6,13-16,18-19,21H,7-12,17H2,1-4H3,(H2,34,36)/t18-,19+/m0/s1
InChIKeyOCMPUURKIDIAOT-RBUKOAKNSA-N
MW603.57 g/mol
LogP5.93
Rot. Bonds7

About 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-[(2S)-2-methyl-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]pyridin-2-amine

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-[(2S)-2-methyl-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]pyridin-2-amine (PubChem CID 78320599) has the molecular formula C30H37Cl2FN6O2 and a molecular weight of 603.57 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-[(2S)-2-methyl-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-[(2S)-2-methyl-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]pyridin-2-amine
PubChem CID78320599
Molecular FormulaC30H37Cl2FN6O2
Molecular Weight603.57 g/mol
Exact Mass602.23
IUPAC Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-[(2S)-2-methyl-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]pyridin-2-amine
SMILESCOc1cc(N2CCN(C3CCN(C)CC3)C[C@@H]2C)ncc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C30H37Cl2FN6O2/c1-18-17-38(21-7-9-37(3)10-8-21)11-12-39(18)27-14-25(40-4)22(16-35-27)20-13-26(30(34)36-15-20)41-19(2)28-23(31)5-6-24(33)29(28)32/h5-6,13-16,18-19,21H,7-12,17H2,1-4H3,(H2,34,36)/t18-,19+/m0/s1
InChIKeyOCMPUURKIDIAOT-RBUKOAKNSA-N
XLogP5.93
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.57
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-[(2S)-2-methyl-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]pyridin-2-amine?
The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-[(2S)-2-methyl-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]pyridin-2-amine (CID 78320599) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-[(2S)-2-methyl-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]pyridin-2-amine.
What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-[(2S)-2-methyl-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]pyridin-2-amine?
The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-[(2S)-2-methyl-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]pyridin-2-amine is COc1cc(N2CCN(C3CCN(C)CC3)C[C@@H]2C)ncc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1.
What is the InChIKey of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-[(2S)-2-methyl-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]pyridin-2-amine?
The InChIKey is OCMPUURKIDIAOT-RBUKOAKNSA-N. The full InChI is InChI=1S/C30H37Cl2FN6O2/c1-18-17-38(21-7-9-37(3)10-8-21)11-12-39(18)27-14-25(40-4)22(16-35-27)20-13-26(30(34)36-15-20)41-19(2)28-23(31)5-6-24(33)29(28)32/h5-6,13-16,18-19,21H,7-12,17H2,1-4H3,(H2,34,36)/t18-,19+/m0/s1.
What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-[(2S)-2-methyl-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]pyridin-2-amine?
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-[(2S)-2-methyl-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]pyridin-2-amine has a molecular weight of 603.57 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-[(2S)-2-methyl-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 78320599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).