1-[3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]-3-ethylurea

C27H36N8OS — CID 123730241

IUPAC1-[3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]-3-ethylurea
SMILESCCNC(=O)NC1CCC(Nc2nc(NC(C)C3CC3)nc(C)c2-c2nc3c(C4CC4)nccc3s2)C1
InChIInChI=1S/C27H36N8OS/c1-4-28-27(36)33-19-10-9-18(13-19)32-24-21(15(3)31-26(35-24)30-14(2)16-5-6-16)25-34-23-20(37-25)11-12-29-22(23)17-7-8-17/h11-12,14,16-19H,4-10,13H2,1-3H3,(H2,28,33,36)(H2,30,31,32,35)
InChIKeyWSRSWNQNLZXWKC-UHFFFAOYSA-N
MW520.71 g/mol
LogP5.20
Rot. Bonds9

About 1-[3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]-3-ethylurea

1-[3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]-3-ethylurea (PubChem CID 123730241) has the molecular formula C27H36N8OS and a molecular weight of 520.71 g/mol. Its IUPAC name is 1-[3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]-3-ethylurea.

Molecular Properties

Compound Name1-[3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]-3-ethylurea
PubChem CID123730241
Molecular FormulaC27H36N8OS
Molecular Weight520.71 g/mol
Exact Mass520.27
IUPAC Name1-[3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]-3-ethylurea
SMILESCCNC(=O)NC1CCC(Nc2nc(NC(C)C3CC3)nc(C)c2-c2nc3c(C4CC4)nccc3s2)C1
InChIInChI=1S/C27H36N8OS/c1-4-28-27(36)33-19-10-9-18(13-19)32-24-21(15(3)31-26(35-24)30-14(2)16-5-6-16)25-34-23-20(37-25)11-12-29-22(23)17-7-8-17/h11-12,14,16-19H,4-10,13H2,1-3H3,(H2,28,33,36)(H2,30,31,32,35)
InChIKeyWSRSWNQNLZXWKC-UHFFFAOYSA-N
XLogP5.20
TPSA116.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]-3-ethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]-3-ethylurea?
The IUPAC name of 1-[3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]-3-ethylurea (CID 123730241) is 1-[3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]-3-ethylurea.
What is the SMILES notation for 1-[3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]-3-ethylurea?
The canonical SMILES for 1-[3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]-3-ethylurea is CCNC(=O)NC1CCC(Nc2nc(NC(C)C3CC3)nc(C)c2-c2nc3c(C4CC4)nccc3s2)C1.
What is the InChIKey of 1-[3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]-3-ethylurea?
The InChIKey is WSRSWNQNLZXWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8OS/c1-4-28-27(36)33-19-10-9-18(13-19)32-24-21(15(3)31-26(35-24)30-14(2)16-5-6-16)25-34-23-20(37-25)11-12-29-22(23)17-7-8-17/h11-12,14,16-19H,4-10,13H2,1-3H3,(H2,28,33,36)(H2,30,31,32,35).
What are the key properties of 1-[3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]-3-ethylurea?
1-[3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]-3-ethylurea has a molecular weight of 520.71 g/mol, XLogP of 5.20, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]-3-ethylurea is sourced from PubChem (CID 123730241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).