4-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile

C24H25FN10 — CID 137497382

About 4-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 137497382) has the molecular formula C24H25FN10 and a molecular weight of 472.53 g/mol. Its IUPAC name is 4-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 137497382
• Molecular Formula: C24H25FN10
• Molecular Weight: 472.53 g/mol
• Exact Mass: 472.22
• IUPAC Name: 4-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ncnc5c4c(C#N)cn5C)n3)nc2)CC1
• InChI: InChI=1S/C24H25FN10/c1-3-34-6-8-35(9-7-34)13-16-4-5-19(27-11-16)31-24-28-12-18(25)21(32-24)22-20-17(10-26)14-33(2)23(20)30-15-29-22/h4-5,11-12,14-15H,3,6-9,13H2,1-2H3,(H,27,28,31,32)
• InChIKey: DEBTWFPFWDYMII-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 111.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.53
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 137497382) is 4-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ncnc5c4c(C#N)cn5C)n3)nc2)CC1.

What is the InChIKey of 4-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The InChIKey is DEBTWFPFWDYMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN10/c1-3-34-6-8-35(9-7-34)13-16-4-5-19(27-11-16)31-24-28-12-18(25)21(32-24)22-20-17(10-26)14-33(2)23(20)30-15-29-22/h4-5,11-12,14-15H,3,6-9,13H2,1-2H3,(H,27,28,31,32).

What are the key properties of 4-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?

4-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 472.53 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 137497382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).