N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine

C24H29FN10 — CID 137497417

IUPACN-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc(F)c(-c4ncc5nc(C)n(C(C)C)c5n4)n3)nc2)CC1
InChIInChI=1S/C24H29FN10/c1-5-33-8-10-34(11-9-33)17-6-7-20(26-12-17)30-24-28-13-18(25)21(31-24)22-27-14-19-23(32-22)35(15(2)3)16(4)29-19/h6-7,12-15H,5,8-11H2,1-4H3,(H,26,28,30,31)
InChIKeyXNQZQWUEDLIWFN-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.59
Rot. Bonds6

About N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine

N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine (PubChem CID 137497417) has the molecular formula C24H29FN10 and a molecular weight of 476.56 g/mol. Its IUPAC name is N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine
PubChem CID137497417
Molecular FormulaC24H29FN10
Molecular Weight476.56 g/mol
Exact Mass476.26
IUPAC NameN-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc(F)c(-c4ncc5nc(C)n(C(C)C)c5n4)n3)nc2)CC1
InChIInChI=1S/C24H29FN10/c1-5-33-8-10-34(11-9-33)17-6-7-20(26-12-17)30-24-28-13-18(25)21(31-24)22-27-14-19-23(32-22)35(15(2)3)16(4)29-19/h6-7,12-15H,5,8-11H2,1-4H3,(H,26,28,30,31)
InChIKeyXNQZQWUEDLIWFN-UHFFFAOYSA-N
XLogP3.59
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine (CID 137497417) is N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine is CCN1CCN(c2ccc(Nc3ncc(F)c(-c4ncc5nc(C)n(C(C)C)c5n4)n3)nc2)CC1.
What is the InChIKey of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine?
The InChIKey is XNQZQWUEDLIWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN10/c1-5-33-8-10-34(11-9-33)17-6-7-20(26-12-17)30-24-28-13-18(25)21(31-24)22-27-14-19-23(32-22)35(15(2)3)16(4)29-19/h6-7,12-15H,5,8-11H2,1-4H3,(H,26,28,30,31).
What are the key properties of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine?
N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine has a molecular weight of 476.56 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 137497417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).