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

C28H32FN7 — CID 129202795

IUPACN-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1
InChIInChI=1S/C28H32FN7/c1-3-35-12-14-36(15-13-35)21-7-9-25(30-17-21)33-27-31-18-23(29)26(34-27)20-6-8-24-22(16-20)28(19(2)32-24)10-4-5-11-28/h6-9,16-18H,3-5,10-15H2,1-2H3,(H,30,31,33,34)
InChIKeySUMQWZPREGGMNQ-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.48
Rot. Bonds5

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

N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine (PubChem CID 129202795) has the molecular formula C28H32FN7 and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine
PubChem CID129202795
Molecular FormulaC28H32FN7
Molecular Weight485.61 g/mol
Exact Mass485.27
IUPAC NameN-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1
InChIInChI=1S/C28H32FN7/c1-3-35-12-14-36(15-13-35)21-7-9-25(30-17-21)33-27-31-18-23(29)26(34-27)20-6-8-24-22(16-20)28(19(2)32-24)10-4-5-11-28/h6-9,16-18H,3-5,10-15H2,1-2H3,(H,30,31,33,34)
InChIKeySUMQWZPREGGMNQ-UHFFFAOYSA-N
XLogP5.48
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-ethylpiperazin-1-yl)-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)-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine (CID 129202795) is N-[5-(4-ethylpiperazin-1-yl)-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)-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)-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine is CCN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1.
What is the InChIKey of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine?
The InChIKey is SUMQWZPREGGMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7/c1-3-35-12-14-36(15-13-35)21-7-9-25(30-17-21)33-27-31-18-23(29)26(34-27)20-6-8-24-22(16-20)28(19(2)32-24)10-4-5-11-28/h6-9,16-18H,3-5,10-15H2,1-2H3,(H,30,31,33,34).
What are the key properties of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine?
N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine has a molecular weight of 485.61 g/mol, XLogP of 5.48, 5 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)-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine is sourced from PubChem (CID 129202795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).