2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyridine-2,4-diamine

C34H46FN11O2S — CID 175846978

About 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyridine-2,4-diamine

2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyridine-2,4-diamine (PubChem CID 175846978) has the molecular formula C34H46FN11O2S and a molecular weight of 691.88 g/mol. Its IUPAC name is 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyridine-2,4-diamine.

Molecular Properties

• Compound Name: 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyridine-2,4-diamine
• PubChem CID: 175846978
• Molecular Formula: C34H46FN11O2S
• Molecular Weight: 691.88 g/mol
• Exact Mass: 691.35
• IUPAC Name: 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyridine-2,4-diamine
• SMILES: CN1CCN(Cc2ccc(C3=CNC(N)(c4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)C=C3NC3CCC(NCCF)CC3)nc2)CC1
• InChI: InChI=1S/C34H46FN11O2S/c1-44-14-16-45(17-15-44)22-24-2-9-30(39-19-24)29-21-40-34(36,18-31(29)42-27-5-3-26(4-6-27)37-13-11-35)32-10-12-38-33(43-32)25-20-41-46(23-25)49(47,48)28-7-8-28/h2,9-10,12,18-21,23,26-28,37,40,42H,3-8,11,13-17,22,36H2,1H3
• InChIKey: GFRXCMJWTUNOTK-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 159.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.88
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyridine-2,4-diamine?

The IUPAC name of 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyridine-2,4-diamine (CID 175846978) is 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyridine-2,4-diamine.

What is the SMILES notation for 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyridine-2,4-diamine?

The canonical SMILES for 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyridine-2,4-diamine is CN1CCN(Cc2ccc(C3=CNC(N)(c4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)C=C3NC3CCC(NCCF)CC3)nc2)CC1.

What is the InChIKey of 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyridine-2,4-diamine?

The InChIKey is GFRXCMJWTUNOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46FN11O2S/c1-44-14-16-45(17-15-44)22-24-2-9-30(39-19-24)29-21-40-34(36,18-31(29)42-27-5-3-26(4-6-27)37-13-11-35)32-10-12-38-33(43-32)25-20-41-46(23-25)49(47,48)28-7-8-28/h2,9-10,12,18-21,23,26-28,37,40,42H,3-8,11,13-17,22,36H2,1H3.

What are the key properties of 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyridine-2,4-diamine?

2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyridine-2,4-diamine has a molecular weight of 691.88 g/mol, XLogP of 1.92, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyridine-2,4-diamine is sourced from PubChem (CID 175846978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).