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

C24H26Cl2FN5O2 — CID 76899983

IUPAC3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine
SMILESCOc1cc(N2CCNC[C@@H]2C)ncc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C24H26Cl2FN5O2/c1-13-10-29-6-7-32(13)21-9-19(33-3)16(12-30-21)15-8-20(24(28)31-11-15)34-14(2)22-17(25)4-5-18(27)23(22)26/h4-5,8-9,11-14,29H,6-7,10H2,1-3H3,(H2,28,31)/t13-,14+/m0/s1
InChIKeyBVGDAZBTIVRTGO-UONOGXRCSA-N
MW506.41 g/mol
LogP5.12
Rot. Bonds6

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

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine (PubChem CID 76899983) has the molecular formula C24H26Cl2FN5O2 and a molecular weight of 506.41 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-[(2S)-2-methylpiperazin-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-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine
PubChem CID76899983
Molecular FormulaC24H26Cl2FN5O2
Molecular Weight506.41 g/mol
Exact Mass505.14
IUPAC Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine
SMILESCOc1cc(N2CCNC[C@@H]2C)ncc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C24H26Cl2FN5O2/c1-13-10-29-6-7-32(13)21-9-19(33-3)16(12-30-21)15-8-20(24(28)31-11-15)34-14(2)22-17(25)4-5-18(27)23(22)26/h4-5,8-9,11-14,29H,6-7,10H2,1-3H3,(H2,28,31)/t13-,14+/m0/s1
InChIKeyBVGDAZBTIVRTGO-UONOGXRCSA-N
XLogP5.12
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.41
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methylpiperazin-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-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine (CID 76899983) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-[(2S)-2-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine is COc1cc(N2CCNC[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-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine?
The InChIKey is BVGDAZBTIVRTGO-UONOGXRCSA-N. The full InChI is InChI=1S/C24H26Cl2FN5O2/c1-13-10-29-6-7-32(13)21-9-19(33-3)16(12-30-21)15-8-20(24(28)31-11-15)34-14(2)22-17(25)4-5-18(27)23(22)26/h4-5,8-9,11-14,29H,6-7,10H2,1-3H3,(H2,28,31)/t13-,14+/m0/s1.
What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine?
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine has a molecular weight of 506.41 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 76899983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).