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

C30H37Cl2FN6O2 — CID 118634005

IUPAC3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine
SMILESC[C@@H](Oc1cc(-c2cnc(N3CCNC[C@@H]3C)cc2OCCN2CCCCC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C30H37Cl2FN6O2/c1-19-16-35-8-11-39(19)27-15-25(40-13-12-38-9-4-3-5-10-38)22(18-36-27)21-14-26(30(34)37-17-21)41-20(2)28-23(31)6-7-24(33)29(28)32/h6-7,14-15,17-20,35H,3-5,8-13,16H2,1-2H3,(H2,34,37)/t19-,20+/m0/s1
InChIKeyMDUBVOICWDWNTM-VQTJNVASSA-N
MW603.57 g/mol
LogP5.97
Rot. Bonds9

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

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine (PubChem CID 118634005) 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-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine
PubChem CID118634005
Molecular FormulaC30H37Cl2FN6O2
Molecular Weight603.57 g/mol
Exact Mass602.23
IUPAC Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine
SMILESC[C@@H](Oc1cc(-c2cnc(N3CCNC[C@@H]3C)cc2OCCN2CCCCC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C30H37Cl2FN6O2/c1-19-16-35-8-11-39(19)27-15-25(40-13-12-38-9-4-3-5-10-38)22(18-36-27)21-14-26(30(34)37-17-21)41-20(2)28-23(31)6-7-24(33)29(28)32/h6-7,14-15,17-20,35H,3-5,8-13,16H2,1-2H3,(H2,34,37)/t19-,20+/m0/s1
InChIKeyMDUBVOICWDWNTM-VQTJNVASSA-N
XLogP5.97
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.57
LogP ≤ 55.97
H-Bond Donors ≤ 52
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-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine?
The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine (CID 118634005) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine.
What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine?
The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine is C[C@@H](Oc1cc(-c2cnc(N3CCNC[C@@H]3C)cc2OCCN2CCCCC2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine?
The InChIKey is MDUBVOICWDWNTM-VQTJNVASSA-N. The full InChI is InChI=1S/C30H37Cl2FN6O2/c1-19-16-35-8-11-39(19)27-15-25(40-13-12-38-9-4-3-5-10-38)22(18-36-27)21-14-26(30(34)37-17-21)41-20(2)28-23(31)6-7-24(33)29(28)32/h6-7,14-15,17-20,35H,3-5,8-13,16H2,1-2H3,(H2,34,37)/t19-,20+/m0/s1.
What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine?
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine has a molecular weight of 603.57 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 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-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 118634005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).