N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine

C29H34FN7 — CID 129202792

IUPACN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3nccc(-c4cc(F)c5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1
InChIInChI=1S/C29H34FN7/c1-3-36-12-14-37(15-13-36)19-21-6-7-26(32-18-21)35-28-31-11-8-25(34-28)22-16-23-27(24(30)17-22)33-20(2)29(23)9-4-5-10-29/h6-8,11,16-18H,3-5,9-10,12-15,19H2,1-2H3,(H,31,32,34,35)
InChIKeyCLJQWNJQMODFSC-UHFFFAOYSA-N
MW499.64 g/mol
LogP5.48
Rot. Bonds6

About N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine

N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine (PubChem CID 129202792) 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]-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine
PubChem CID129202792
Molecular FormulaC29H34FN7
Molecular Weight499.64 g/mol
Exact Mass499.29
IUPAC NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3nccc(-c4cc(F)c5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1
InChIInChI=1S/C29H34FN7/c1-3-36-12-14-37(15-13-36)19-21-6-7-26(32-18-21)35-28-31-11-8-25(34-28)22-16-23-27(24(30)17-22)33-20(2)29(23)9-4-5-10-29/h6-8,11,16-18H,3-5,9-10,12-15,19H2,1-2H3,(H,31,32,34,35)
InChIKeyCLJQWNJQMODFSC-UHFFFAOYSA-N
XLogP5.48
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine with MolForge

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Related Compounds

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N-(4-tert-butylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
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N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
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JNJ525 TFA salt
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{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}pyridin-2-ylamine
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2-[4-[6-[[5-Fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol
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4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
CID 129202770
N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine
CID 129202795

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine (CID 129202792) is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(7'-fluoro-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]-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3nccc(-c4cc(F)c5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1.
What is the InChIKey of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine?
The InChIKey is CLJQWNJQMODFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7/c1-3-36-12-14-37(15-13-36)19-21-6-7-26(32-18-21)35-28-31-11-8-25(34-28)22-16-23-27(24(30)17-22)33-20(2)29(23)9-4-5-10-29/h6-8,11,16-18H,3-5,9-10,12-15,19H2,1-2H3,(H,31,32,34,35).
What are the key properties of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine?
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(7'-fluoro-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]-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine is sourced from PubChem (CID 129202792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).