8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;5-(4-methylpiperazin-1-yl)pyridin-2-amine

C47H52N16O3S — CID 165094864

About 8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;5-(4-methylpiperazin-1-yl)pyridin-2-amine

8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;5-(4-methylpiperazin-1-yl)pyridin-2-amine (PubChem CID 165094864) has the molecular formula C47H52N16O3S and a molecular weight of 921.11 g/mol. Its IUPAC name is 8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;5-(4-methylpiperazin-1-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;5-(4-methylpiperazin-1-yl)pyridin-2-amine
• PubChem CID: 165094864
• Molecular Formula: C47H52N16O3S
• Molecular Weight: 921.11 g/mol
• Exact Mass: 920.41
• IUPAC Name: 8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;5-(4-methylpiperazin-1-yl)pyridin-2-amine
• SMILES: CN1CCN(c2ccc(N)nc2)CC1.CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C56CC(C5)C6)c4n3)nc2)CC1.CS(=O)c1ncc2cc(C#N)c(=O)n(C34CC(C3)C4)c2n1
• InChI: InChI=1S/C23H24N8O.C14H12N4O2S.C10H16N4/c1-29-4-6-30(7-5-29)18-2-3-19(25-14-18)27-22-26-13-17-8-16(12-24)21(32)31(20(17)28-22)23-9-15(10-23)11-23;1-21(20)13-16-7-10-2-9(6-15)12(19)18(11(10)17-13)14-3-8(4-14)5-14;1-13-4-6-14(7-5-13)9-2-3-10(11)12-8-9/h2-3,8,13-15H,4-7,9-11H2,1H3,(H,25,26,27,28);2,7-8H,3-5H2,1H3;2-3,8H,4-7H2,1H3,(H2,11,12)
• InChIKey: XIBOVFPZSJEHKF-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 237.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.11
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;5-(4-methylpiperazin-1-yl)pyridin-2-amine?

The IUPAC name of 8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;5-(4-methylpiperazin-1-yl)pyridin-2-amine (CID 165094864) is 8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;5-(4-methylpiperazin-1-yl)pyridin-2-amine.

What is the SMILES notation for 8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;5-(4-methylpiperazin-1-yl)pyridin-2-amine?

The canonical SMILES for 8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;5-(4-methylpiperazin-1-yl)pyridin-2-amine is CN1CCN(c2ccc(N)nc2)CC1.CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C56CC(C5)C6)c4n3)nc2)CC1.CS(=O)c1ncc2cc(C#N)c(=O)n(C34CC(C3)C4)c2n1.

What is the InChIKey of 8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;5-(4-methylpiperazin-1-yl)pyridin-2-amine?

The InChIKey is XIBOVFPZSJEHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O.C14H12N4O2S.C10H16N4/c1-29-4-6-30(7-5-29)18-2-3-19(25-14-18)27-22-26-13-17-8-16(12-24)21(32)31(20(17)28-22)23-9-15(10-23)11-23;1-21(20)13-16-7-10-2-9(6-15)12(19)18(11(10)17-13)14-3-8(4-14)5-14;1-13-4-6-14(7-5-13)9-2-3-10(11)12-8-9/h2-3,8,13-15H,4-7,9-11H2,1H3,(H,25,26,27,28);2,7-8H,3-5H2,1H3;2-3,8H,4-7H2,1H3,(H2,11,12).

What are the key properties of 8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;5-(4-methylpiperazin-1-yl)pyridin-2-amine?

8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;5-(4-methylpiperazin-1-yl)pyridin-2-amine has a molecular weight of 921.11 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-bicyclo[1.1.1]pentanyl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-(1-bicyclo[1.1.1]pentanyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;5-(4-methylpiperazin-1-yl)pyridin-2-amine is sourced from PubChem (CID 165094864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).