1-ethyl-3-[[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea

C24H33N7O2S — CID 58688616

IUPAC1-ethyl-3-[[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
SMILESCCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(N[C@@H](C)COC)n1
InChIInChI=1S/C24H33N7O2S/c1-6-25-23(32)26-12-17-9-7-8-10-18(17)19-11-20(21-13-27-24(34-21)28-15(2)3)31-22(30-19)29-16(4)14-33-5/h7-11,13,15-16H,6,12,14H2,1-5H3,(H,27,28)(H2,25,26,32)(H,29,30,31)/t16-/m0/s1
InChIKeyHMYDRRBEPUBJLT-INIZCTEOSA-N
MW483.64 g/mol
LogP4.35
Rot. Bonds11

About 1-ethyl-3-[[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea

1-ethyl-3-[[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea (PubChem CID 58688616) has the molecular formula C24H33N7O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is 1-ethyl-3-[[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
PubChem CID58688616
Molecular FormulaC24H33N7O2S
Molecular Weight483.64 g/mol
Exact Mass483.24
IUPAC Name1-ethyl-3-[[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
SMILESCCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(N[C@@H](C)COC)n1
InChIInChI=1S/C24H33N7O2S/c1-6-25-23(32)26-12-17-9-7-8-10-18(17)19-11-20(21-13-27-24(34-21)28-15(2)3)31-22(30-19)29-16(4)14-33-5/h7-11,13,15-16H,6,12,14H2,1-5H3,(H,27,28)(H2,25,26,32)(H,29,30,31)/t16-/m0/s1
InChIKeyHMYDRRBEPUBJLT-INIZCTEOSA-N
XLogP4.35
TPSA113.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-ethyl-3-[[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
The IUPAC name of 1-ethyl-3-[[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea (CID 58688616) is 1-ethyl-3-[[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-ethyl-3-[[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
The canonical SMILES for 1-ethyl-3-[[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea is CCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(N[C@@H](C)COC)n1.
What is the InChIKey of 1-ethyl-3-[[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
The InChIKey is HMYDRRBEPUBJLT-INIZCTEOSA-N. The full InChI is InChI=1S/C24H33N7O2S/c1-6-25-23(32)26-12-17-9-7-8-10-18(17)19-11-20(21-13-27-24(34-21)28-15(2)3)31-22(30-19)29-16(4)14-33-5/h7-11,13,15-16H,6,12,14H2,1-5H3,(H,27,28)(H2,25,26,32)(H,29,30,31)/t16-/m0/s1.
What are the key properties of 1-ethyl-3-[[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
1-ethyl-3-[[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea has a molecular weight of 483.64 g/mol, XLogP of 4.35, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea is sourced from PubChem (CID 58688616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).