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

C27H31F2N7 — CID 129202789

IUPACN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2,3,3-trimethylindol-5-yl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C(C)(C)C(C)=N5)n3)nc2)CC1
InChIInChI=1S/C27H31F2N7/c1-5-35-8-10-36(11-9-35)16-18-6-7-23(30-14-18)33-26-31-15-22(29)24(34-26)19-12-20-25(21(28)13-19)32-17(2)27(20,3)4/h6-7,12-15H,5,8-11,16H2,1-4H3,(H,30,31,33,34)
InChIKeyWPBMZKYEKGWUGB-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.08
Rot. Bonds6

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

N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2,3,3-trimethylindol-5-yl)pyrimidin-2-amine (PubChem CID 129202789) has the molecular formula C27H31F2N7 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2,3,3-trimethylindol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2,3,3-trimethylindol-5-yl)pyrimidin-2-amine
PubChem CID129202789
Molecular FormulaC27H31F2N7
Molecular Weight491.59 g/mol
Exact Mass491.26
IUPAC NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2,3,3-trimethylindol-5-yl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C(C)(C)C(C)=N5)n3)nc2)CC1
InChIInChI=1S/C27H31F2N7/c1-5-35-8-10-36(11-9-35)16-18-6-7-23(30-14-18)33-26-31-15-22(29)24(34-26)19-12-20-25(21(28)13-19)32-17(2)27(20,3)4/h6-7,12-15H,5,8-11,16H2,1-4H3,(H,30,31,33,34)
InChIKeyWPBMZKYEKGWUGB-UHFFFAOYSA-N
XLogP5.08
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.08
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)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2,3,3-trimethylindol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2,3,3-trimethylindol-5-yl)pyrimidin-2-amine (CID 129202789) is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2,3,3-trimethylindol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2,3,3-trimethylindol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2,3,3-trimethylindol-5-yl)pyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C(C)(C)C(C)=N5)n3)nc2)CC1.
What is the InChIKey of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2,3,3-trimethylindol-5-yl)pyrimidin-2-amine?
The InChIKey is WPBMZKYEKGWUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7/c1-5-35-8-10-36(11-9-35)16-18-6-7-23(30-14-18)33-26-31-15-22(29)24(34-26)19-12-20-25(21(28)13-19)32-17(2)27(20,3)4/h6-7,12-15H,5,8-11,16H2,1-4H3,(H,30,31,33,34).
What are the key properties of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2,3,3-trimethylindol-5-yl)pyrimidin-2-amine?
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2,3,3-trimethylindol-5-yl)pyrimidin-2-amine has a molecular weight of 491.59 g/mol, XLogP of 5.08, 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-(7-fluoro-2,3,3-trimethylindol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 129202789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).