4-[(3-tert-butylsulfonyl-2,3-dihydro-1H-inden-5-yl)methyl]-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine

C30H38FN5O2S — CID 163414339

About 4-[(3-tert-butylsulfonyl-2,3-dihydro-1H-inden-5-yl)methyl]-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine

4-[(3-tert-butylsulfonyl-2,3-dihydro-1H-inden-5-yl)methyl]-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine (PubChem CID 163414339) has the molecular formula C30H38FN5O2S and a molecular weight of 551.73 g/mol. Its IUPAC name is 4-[(3-tert-butylsulfonyl-2,3-dihydro-1H-inden-5-yl)methyl]-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[(3-tert-butylsulfonyl-2,3-dihydro-1H-inden-5-yl)methyl]-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine
• PubChem CID: 163414339
• Molecular Formula: C30H38FN5O2S
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.27
• IUPAC Name: 4-[(3-tert-butylsulfonyl-2,3-dihydro-1H-inden-5-yl)methyl]-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine
• SMILES: Cc1cnc(Nc2cc(F)c(C3CCN(C)CC3)cn2)nc1Cc1ccc2c(c1)C(S(=O)(=O)C(C)(C)C)CC2
• InChI: InChI=1S/C30H38FN5O2S/c1-19-17-33-29(35-28-16-25(31)24(18-32-28)22-10-12-36(5)13-11-22)34-26(19)15-20-6-7-21-8-9-27(23(21)14-20)39(37,38)30(2,3)4/h6-7,14,16-18,22,27H,8-13,15H2,1-5H3,(H,32,33,34,35)
• InChIKey: ADCNKKRQFGXTCM-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butylsulfonyl-2,3-dihydro-1H-inden-5-yl)methyl]-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine?

The IUPAC name of 4-[(3-tert-butylsulfonyl-2,3-dihydro-1H-inden-5-yl)methyl]-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine (CID 163414339) is 4-[(3-tert-butylsulfonyl-2,3-dihydro-1H-inden-5-yl)methyl]-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine.

What is the SMILES notation for 4-[(3-tert-butylsulfonyl-2,3-dihydro-1H-inden-5-yl)methyl]-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine?

The canonical SMILES for 4-[(3-tert-butylsulfonyl-2,3-dihydro-1H-inden-5-yl)methyl]-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine is Cc1cnc(Nc2cc(F)c(C3CCN(C)CC3)cn2)nc1Cc1ccc2c(c1)C(S(=O)(=O)C(C)(C)C)CC2.

What is the InChIKey of 4-[(3-tert-butylsulfonyl-2,3-dihydro-1H-inden-5-yl)methyl]-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine?

The InChIKey is ADCNKKRQFGXTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN5O2S/c1-19-17-33-29(35-28-16-25(31)24(18-32-28)22-10-12-36(5)13-11-22)34-26(19)15-20-6-7-21-8-9-27(23(21)14-20)39(37,38)30(2,3)4/h6-7,14,16-18,22,27H,8-13,15H2,1-5H3,(H,32,33,34,35).

What are the key properties of 4-[(3-tert-butylsulfonyl-2,3-dihydro-1H-inden-5-yl)methyl]-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine?

4-[(3-tert-butylsulfonyl-2,3-dihydro-1H-inden-5-yl)methyl]-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine has a molecular weight of 551.73 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-tert-butylsulfonyl-2,3-dihydro-1H-inden-5-yl)methyl]-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine is sourced from PubChem (CID 163414339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).