4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine

C27H30FN7S — CID 164709842

IUPAC4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCc1c(-c2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2F)sc2c(C3CCCC3)ccnc12
InChIInChI=1S/C27H30FN7S/c1-17-23-26(20(9-10-29-23)18-5-3-4-6-18)36-25(17)24-21(28)16-31-27(33-24)32-22-8-7-19(15-30-22)35-13-11-34(2)12-14-35/h7-10,15-16,18H,3-6,11-14H2,1-2H3,(H,30,31,32,33)
InChIKeyWWJZMNKAXXPVTR-UHFFFAOYSA-N
MW503.65 g/mol
LogP5.75
Rot. Bonds5

About 4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine

4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 164709842) has the molecular formula C27H30FN7S and a molecular weight of 503.65 g/mol. Its IUPAC name is 4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID164709842
Molecular FormulaC27H30FN7S
Molecular Weight503.65 g/mol
Exact Mass503.23
IUPAC Name4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCc1c(-c2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2F)sc2c(C3CCCC3)ccnc12
InChIInChI=1S/C27H30FN7S/c1-17-23-26(20(9-10-29-23)18-5-3-4-6-18)36-25(17)24-21(28)16-31-27(33-24)32-22-8-7-19(15-30-22)35-13-11-34(2)12-14-35/h7-10,15-16,18H,3-6,11-14H2,1-2H3,(H,30,31,32,33)
InChIKeyWWJZMNKAXXPVTR-UHFFFAOYSA-N
XLogP5.75
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine (CID 164709842) is 4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine is Cc1c(-c2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2F)sc2c(C3CCCC3)ccnc12.
What is the InChIKey of 4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is WWJZMNKAXXPVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7S/c1-17-23-26(20(9-10-29-23)18-5-3-4-6-18)36-25(17)24-21(28)16-31-27(33-24)32-22-8-7-19(15-30-22)35-13-11-34(2)12-14-35/h7-10,15-16,18H,3-6,11-14H2,1-2H3,(H,30,31,32,33).
What are the key properties of 4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 503.65 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 164709842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).