1-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]-4-(1-methylpyrrolidin-3-yl)oxycyclohexa-3,5-diene-1,2-diamine

C28H31Cl2N7O3 — CID 162515385

About 1-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]-4-(1-methylpyrrolidin-3-yl)oxycyclohexa-3,5-diene-1,2-diamine

1-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]-4-(1-methylpyrrolidin-3-yl)oxycyclohexa-3,5-diene-1,2-diamine (PubChem CID 162515385) has the molecular formula C28H31Cl2N7O3 and a molecular weight of 584.51 g/mol. Its IUPAC name is 1-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]-4-(1-methylpyrrolidin-3-yl)oxycyclohexa-3,5-diene-1,2-diamine.

Molecular Properties

• Compound Name: 1-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]-4-(1-methylpyrrolidin-3-yl)oxycyclohexa-3,5-diene-1,2-diamine
• PubChem CID: 162515385
• Molecular Formula: C28H31Cl2N7O3
• Molecular Weight: 584.51 g/mol
• Exact Mass: 583.19
• IUPAC Name: 1-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]-4-(1-methylpyrrolidin-3-yl)oxycyclohexa-3,5-diene-1,2-diamine
• SMILES: COc1cc(OC)c(Cl)c(Nc2ncccc2-c2cc(C3(N)C=CC(OC4CCN(C)C4)=CC3N)ncn2)c1Cl
• InChI: InChI=1S/C28H31Cl2N7O3/c1-37-10-7-17(14-37)40-16-6-8-28(32,22(31)11-16)23-12-19(34-15-35-23)18-5-4-9-33-27(18)36-26-24(29)20(38-2)13-21(39-3)25(26)30/h4-6,8-9,11-13,15,17,22H,7,10,14,31-32H2,1-3H3,(H,33,36)
• InChIKey: HQQKZOHHNBKCKG-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 133.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.51
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]-4-(1-methylpyrrolidin-3-yl)oxycyclohexa-3,5-diene-1,2-diamine?

The IUPAC name of 1-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]-4-(1-methylpyrrolidin-3-yl)oxycyclohexa-3,5-diene-1,2-diamine (CID 162515385) is 1-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]-4-(1-methylpyrrolidin-3-yl)oxycyclohexa-3,5-diene-1,2-diamine.

What is the SMILES notation for 1-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]-4-(1-methylpyrrolidin-3-yl)oxycyclohexa-3,5-diene-1,2-diamine?

The canonical SMILES for 1-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]-4-(1-methylpyrrolidin-3-yl)oxycyclohexa-3,5-diene-1,2-diamine is COc1cc(OC)c(Cl)c(Nc2ncccc2-c2cc(C3(N)C=CC(OC4CCN(C)C4)=CC3N)ncn2)c1Cl.

What is the InChIKey of 1-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]-4-(1-methylpyrrolidin-3-yl)oxycyclohexa-3,5-diene-1,2-diamine?

The InChIKey is HQQKZOHHNBKCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N7O3/c1-37-10-7-17(14-37)40-16-6-8-28(32,22(31)11-16)23-12-19(34-15-35-23)18-5-4-9-33-27(18)36-26-24(29)20(38-2)13-21(39-3)25(26)30/h4-6,8-9,11-13,15,17,22H,7,10,14,31-32H2,1-3H3,(H,33,36).

What are the key properties of 1-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]-4-(1-methylpyrrolidin-3-yl)oxycyclohexa-3,5-diene-1,2-diamine?

1-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]-4-(1-methylpyrrolidin-3-yl)oxycyclohexa-3,5-diene-1,2-diamine has a molecular weight of 584.51 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]-4-(1-methylpyrrolidin-3-yl)oxycyclohexa-3,5-diene-1,2-diamine is sourced from PubChem (CID 162515385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).