2-[4-[6-[[4-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol

C24H31FN8OS — CID 135286420

IUPAC2-[4-[6-[[4-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol
SMILESCc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCN(CCO)CC3)cn2)ncc1F
InChIInChI=1S/C24H31FN8OS/c1-16-22(35-24(28-16)29-17-4-2-3-5-17)21-19(25)15-27-23(31-21)30-20-7-6-18(14-26-20)33-10-8-32(9-11-33)12-13-34/h6-7,14-15,17,34H,2-5,8-13H2,1H3,(H,28,29)(H,26,27,30,31)
InChIKeyHWSFHZHQHLYQJH-UHFFFAOYSA-N
MW498.63 g/mol
LogP3.66
Rot. Bonds8

About 2-[4-[6-[[4-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol

2-[4-[6-[[4-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol (PubChem CID 135286420) has the molecular formula C24H31FN8OS and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-[4-[6-[[4-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[6-[[4-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol
PubChem CID135286420
Molecular FormulaC24H31FN8OS
Molecular Weight498.63 g/mol
Exact Mass498.23
IUPAC Name2-[4-[6-[[4-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol
SMILESCc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCN(CCO)CC3)cn2)ncc1F
InChIInChI=1S/C24H31FN8OS/c1-16-22(35-24(28-16)29-17-4-2-3-5-17)21-19(25)15-27-23(31-21)30-20-7-6-18(14-26-20)33-10-8-32(9-11-33)12-13-34/h6-7,14-15,17,34H,2-5,8-13H2,1H3,(H,28,29)(H,26,27,30,31)
InChIKeyHWSFHZHQHLYQJH-UHFFFAOYSA-N
XLogP3.66
TPSA102.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[4-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[6-[[4-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol (CID 135286420) is 2-[4-[6-[[4-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[6-[[4-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[6-[[4-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol is Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCN(CCO)CC3)cn2)ncc1F.
What is the InChIKey of 2-[4-[6-[[4-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol?
The InChIKey is HWSFHZHQHLYQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN8OS/c1-16-22(35-24(28-16)29-17-4-2-3-5-17)21-19(25)15-27-23(31-21)30-20-7-6-18(14-26-20)33-10-8-32(9-11-33)12-13-34/h6-7,14-15,17,34H,2-5,8-13H2,1H3,(H,28,29)(H,26,27,30,31).
What are the key properties of 2-[4-[6-[[4-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol?
2-[4-[6-[[4-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol has a molecular weight of 498.63 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[4-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 135286420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).