N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine

C29H34FN7 — CID 129202790

About N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine

N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine (PubChem CID 129202790) has the molecular formula C29H34FN7 and a molecular weight of 499.64 g/mol. Its IUPAC name is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine
• PubChem CID: 129202790
• Molecular Formula: C29H34FN7
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.29
• IUPAC Name: N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine
• SMILES: CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1
• InChI: InChI=1S/C29H34FN7/c1-3-36-12-14-37(15-13-36)19-21-6-9-26(31-17-21)34-28-32-18-24(30)27(35-28)22-7-8-25-23(16-22)29(20(2)33-25)10-4-5-11-29/h6-9,16-18H,3-5,10-15,19H2,1-2H3,(H,31,32,34,35)
• InChIKey: MVLOBPPFCUCBHT-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 69.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine?

The IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine (CID 129202790) is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine?

The canonical SMILES for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1.

What is the InChIKey of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine?

The InChIKey is MVLOBPPFCUCBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7/c1-3-36-12-14-37(15-13-36)19-21-6-9-26(31-17-21)34-28-32-18-24(30)27(35-28)22-7-8-25-23(16-22)29(20(2)33-25)10-4-5-11-29/h6-9,16-18H,3-5,10-15,19H2,1-2H3,(H,31,32,34,35).

What are the key properties of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine?

N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine has a molecular weight of 499.64 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine is sourced from PubChem (CID 129202790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).