N-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine

C22H27FN8S — CID 126534479

IUPACN-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCNCC3)cn2)ncc1F
InChIInChI=1S/C22H27FN8S/c1-14-20(32-22(27-14)28-15-4-2-3-5-15)19-17(23)13-26-21(30-19)29-18-7-6-16(12-25-18)31-10-8-24-9-11-31/h6-7,12-13,15,24H,2-5,8-11H2,1H3,(H,27,28)(H,25,26,29,30)
InChIKeyAMPDZRFNHCTPTF-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.95
Rot. Bonds6

About N-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine

N-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 126534479) has the molecular formula C22H27FN8S and a molecular weight of 454.58 g/mol. Its IUPAC name is N-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine
PubChem CID126534479
Molecular FormulaC22H27FN8S
Molecular Weight454.58 g/mol
Exact Mass454.21
IUPAC NameN-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCNCC3)cn2)ncc1F
InChIInChI=1S/C22H27FN8S/c1-14-20(32-22(27-14)28-15-4-2-3-5-15)19-17(23)13-26-21(30-19)29-18-7-6-16(12-25-18)31-10-8-24-9-11-31/h6-7,12-13,15,24H,2-5,8-11H2,1H3,(H,27,28)(H,25,26,29,30)
InChIKeyAMPDZRFNHCTPTF-UHFFFAOYSA-N
XLogP3.95
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine (CID 126534479) is N-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine is Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCNCC3)cn2)ncc1F.
What is the InChIKey of N-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is AMPDZRFNHCTPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN8S/c1-14-20(32-22(27-14)28-15-4-2-3-5-15)19-17(23)13-26-21(30-19)29-18-7-6-16(12-25-18)31-10-8-24-9-11-31/h6-7,12-13,15,24H,2-5,8-11H2,1H3,(H,27,28)(H,25,26,29,30).
What are the key properties of N-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine?
N-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 454.58 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 126534479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).