4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-6-(6-methyl-3-propan-2-yl-2H-thieno[3,2-c]pyrazol-5-yl)pyrimidin-2-amine

C25H31FN8S — CID 175714333

IUPAC4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-6-(6-methyl-3-propan-2-yl-2H-thieno[3,2-c]pyrazol-5-yl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(-c3nc(N)nc(-c4sc5c(C(C)C)[nH]nc5c4C)c3F)nc2)CC1
InChIInChI=1S/C25H31FN8S/c1-5-33-8-10-34(11-9-33)13-16-6-7-17(28-12-16)21-18(26)22(30-25(27)29-21)23-15(4)20-24(35-23)19(14(2)3)31-32-20/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,31,32)(H2,27,29,30)
InChIKeyFOENRXWYKBVXMM-UHFFFAOYSA-N
MW494.64 g/mol
LogP4.43
Rot. Bonds6

About 4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-6-(6-methyl-3-propan-2-yl-2H-thieno[3,2-c]pyrazol-5-yl)pyrimidin-2-amine

4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-6-(6-methyl-3-propan-2-yl-2H-thieno[3,2-c]pyrazol-5-yl)pyrimidin-2-amine (PubChem CID 175714333) has the molecular formula C25H31FN8S and a molecular weight of 494.64 g/mol. Its IUPAC name is 4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-6-(6-methyl-3-propan-2-yl-2H-thieno[3,2-c]pyrazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-6-(6-methyl-3-propan-2-yl-2H-thieno[3,2-c]pyrazol-5-yl)pyrimidin-2-amine
PubChem CID175714333
Molecular FormulaC25H31FN8S
Molecular Weight494.64 g/mol
Exact Mass494.24
IUPAC Name4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-6-(6-methyl-3-propan-2-yl-2H-thieno[3,2-c]pyrazol-5-yl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(-c3nc(N)nc(-c4sc5c(C(C)C)[nH]nc5c4C)c3F)nc2)CC1
InChIInChI=1S/C25H31FN8S/c1-5-33-8-10-34(11-9-33)13-16-6-7-17(28-12-16)21-18(26)22(30-25(27)29-21)23-15(4)20-24(35-23)19(14(2)3)31-32-20/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,31,32)(H2,27,29,30)
InChIKeyFOENRXWYKBVXMM-UHFFFAOYSA-N
XLogP4.43
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-6-(6-methyl-3-propan-2-yl-2H-thieno[3,2-c]pyrazol-5-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-6-(6-methyl-3-propan-2-yl-2H-thieno[3,2-c]pyrazol-5-yl)pyrimidin-2-amine?
The IUPAC name of 4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-6-(6-methyl-3-propan-2-yl-2H-thieno[3,2-c]pyrazol-5-yl)pyrimidin-2-amine (CID 175714333) is 4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-6-(6-methyl-3-propan-2-yl-2H-thieno[3,2-c]pyrazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-6-(6-methyl-3-propan-2-yl-2H-thieno[3,2-c]pyrazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-6-(6-methyl-3-propan-2-yl-2H-thieno[3,2-c]pyrazol-5-yl)pyrimidin-2-amine is CCN1CCN(Cc2ccc(-c3nc(N)nc(-c4sc5c(C(C)C)[nH]nc5c4C)c3F)nc2)CC1.
What is the InChIKey of 4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-6-(6-methyl-3-propan-2-yl-2H-thieno[3,2-c]pyrazol-5-yl)pyrimidin-2-amine?
The InChIKey is FOENRXWYKBVXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN8S/c1-5-33-8-10-34(11-9-33)13-16-6-7-17(28-12-16)21-18(26)22(30-25(27)29-21)23-15(4)20-24(35-23)19(14(2)3)31-32-20/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,31,32)(H2,27,29,30).
What are the key properties of 4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-6-(6-methyl-3-propan-2-yl-2H-thieno[3,2-c]pyrazol-5-yl)pyrimidin-2-amine?
4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-6-(6-methyl-3-propan-2-yl-2H-thieno[3,2-c]pyrazol-5-yl)pyrimidin-2-amine has a molecular weight of 494.64 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-6-(6-methyl-3-propan-2-yl-2H-thieno[3,2-c]pyrazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 175714333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).