N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-propan-2-ylthieno[3,2-b]pyridin-2-yl)pyrimidin-2-amine

C25H28FN7S — CID 164709941

IUPACN-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-propan-2-ylthieno[3,2-b]pyridin-2-yl)pyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc(F)c(-c4cc5nccc(C(C)C)c5s4)n3)nc2)CC1
InChIInChI=1S/C25H28FN7S/c1-4-32-9-11-33(12-10-32)17-5-6-22(28-14-17)30-25-29-15-19(26)23(31-25)21-13-20-24(34-21)18(16(2)3)7-8-27-20/h5-8,13-16H,4,9-12H2,1-3H3,(H,28,29,30,31)
InChIKeyNNFHHYCRKWDTNL-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.30
Rot. Bonds6

About N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-propan-2-ylthieno[3,2-b]pyridin-2-yl)pyrimidin-2-amine

N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-propan-2-ylthieno[3,2-b]pyridin-2-yl)pyrimidin-2-amine (PubChem CID 164709941) has the molecular formula C25H28FN7S and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-propan-2-ylthieno[3,2-b]pyridin-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-propan-2-ylthieno[3,2-b]pyridin-2-yl)pyrimidin-2-amine
PubChem CID164709941
Molecular FormulaC25H28FN7S
Molecular Weight477.61 g/mol
Exact Mass477.21
IUPAC NameN-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-propan-2-ylthieno[3,2-b]pyridin-2-yl)pyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc(F)c(-c4cc5nccc(C(C)C)c5s4)n3)nc2)CC1
InChIInChI=1S/C25H28FN7S/c1-4-32-9-11-33(12-10-32)17-5-6-22(28-14-17)30-25-29-15-19(26)23(31-25)21-13-20-24(34-21)18(16(2)3)7-8-27-20/h5-8,13-16H,4,9-12H2,1-3H3,(H,28,29,30,31)
InChIKeyNNFHHYCRKWDTNL-UHFFFAOYSA-N
XLogP5.30
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-propan-2-ylthieno[3,2-b]pyridin-2-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-propan-2-ylthieno[3,2-b]pyridin-2-yl)pyrimidin-2-amine (CID 164709941) is N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-propan-2-ylthieno[3,2-b]pyridin-2-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-propan-2-ylthieno[3,2-b]pyridin-2-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-propan-2-ylthieno[3,2-b]pyridin-2-yl)pyrimidin-2-amine is CCN1CCN(c2ccc(Nc3ncc(F)c(-c4cc5nccc(C(C)C)c5s4)n3)nc2)CC1.
What is the InChIKey of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-propan-2-ylthieno[3,2-b]pyridin-2-yl)pyrimidin-2-amine?
The InChIKey is NNFHHYCRKWDTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7S/c1-4-32-9-11-33(12-10-32)17-5-6-22(28-14-17)30-25-29-15-19(26)23(31-25)21-13-20-24(34-21)18(16(2)3)7-8-27-20/h5-8,13-16H,4,9-12H2,1-3H3,(H,28,29,30,31).
What are the key properties of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-propan-2-ylthieno[3,2-b]pyridin-2-yl)pyrimidin-2-amine?
N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-propan-2-ylthieno[3,2-b]pyridin-2-yl)pyrimidin-2-amine has a molecular weight of 477.61 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-propan-2-ylthieno[3,2-b]pyridin-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 164709941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).