ethyl 4-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C28H38N8O3S — CID 58688503

IUPACethyl 4-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NC2CCN(C(=O)OCC)CC2)n1
InChIInChI=1S/C28H38N8O3S/c1-5-29-26(37)30-16-19-9-7-8-10-21(19)22-15-23(24-17-31-27(40-24)32-18(3)4)35-25(34-22)33-20-11-13-36(14-12-20)28(38)39-6-2/h7-10,15,17-18,20H,5-6,11-14,16H2,1-4H3,(H,31,32)(H2,29,30,37)(H,33,34,35)
InChIKeyQARCIKUWAFWQHZ-UHFFFAOYSA-N
MW566.73 g/mol
LogP4.94
Rot. Bonds10

About ethyl 4-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

ethyl 4-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 58688503) has the molecular formula C28H38N8O3S and a molecular weight of 566.73 g/mol. Its IUPAC name is ethyl 4-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID58688503
Molecular FormulaC28H38N8O3S
Molecular Weight566.73 g/mol
Exact Mass566.28
IUPAC Nameethyl 4-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NC2CCN(C(=O)OCC)CC2)n1
InChIInChI=1S/C28H38N8O3S/c1-5-29-26(37)30-16-19-9-7-8-10-21(19)22-15-23(24-17-31-27(40-24)32-18(3)4)35-25(34-22)33-20-11-13-36(14-12-20)28(38)39-6-2/h7-10,15,17-18,20H,5-6,11-14,16H2,1-4H3,(H,31,32)(H2,29,30,37)(H,33,34,35)
InChIKeyQARCIKUWAFWQHZ-UHFFFAOYSA-N
XLogP4.94
TPSA133.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.73
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 58688503) is ethyl 4-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NC2CCN(C(=O)OCC)CC2)n1.
What is the InChIKey of ethyl 4-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is QARCIKUWAFWQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O3S/c1-5-29-26(37)30-16-19-9-7-8-10-21(19)22-15-23(24-17-31-27(40-24)32-18(3)4)35-25(34-22)33-20-11-13-36(14-12-20)28(38)39-6-2/h7-10,15,17-18,20H,5-6,11-14,16H2,1-4H3,(H,31,32)(H2,29,30,37)(H,33,34,35).
What are the key properties of ethyl 4-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 566.73 g/mol, XLogP of 4.94, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 58688503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).