1-[[2-[2-[[(2R)-2-aminopropyl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea

C23H32N8OS — CID 58688394

IUPAC1-[[2-[2-[[(2R)-2-aminopropyl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NC[C@@H](C)N)n1
InChIInChI=1S/C23H32N8OS/c1-5-25-22(32)27-12-16-8-6-7-9-17(16)18-10-19(31-21(30-18)26-11-15(4)24)20-13-28-23(33-20)29-14(2)3/h6-10,13-15H,5,11-12,24H2,1-4H3,(H,28,29)(H2,25,27,32)(H,26,30,31)/t15-/m1/s1
InChIKeyGGMFWKPNCTYFPH-OAHLLOKOSA-N
MW468.63 g/mol
LogP3.67
Rot. Bonds10

About 1-[[2-[2-[[(2R)-2-aminopropyl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea

1-[[2-[2-[[(2R)-2-aminopropyl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea (PubChem CID 58688394) has the molecular formula C23H32N8OS and a molecular weight of 468.63 g/mol. Its IUPAC name is 1-[[2-[2-[[(2R)-2-aminopropyl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[2-[2-[[(2R)-2-aminopropyl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea
PubChem CID58688394
Molecular FormulaC23H32N8OS
Molecular Weight468.63 g/mol
Exact Mass468.24
IUPAC Name1-[[2-[2-[[(2R)-2-aminopropyl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NC[C@@H](C)N)n1
InChIInChI=1S/C23H32N8OS/c1-5-25-22(32)27-12-16-8-6-7-9-17(16)18-10-19(31-21(30-18)26-11-15(4)24)20-13-28-23(33-20)29-14(2)3/h6-10,13-15H,5,11-12,24H2,1-4H3,(H,28,29)(H2,25,27,32)(H,26,30,31)/t15-/m1/s1
InChIKeyGGMFWKPNCTYFPH-OAHLLOKOSA-N
XLogP3.67
TPSA129.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-[[(2R)-2-aminopropyl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea?
The IUPAC name of 1-[[2-[2-[[(2R)-2-aminopropyl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea (CID 58688394) is 1-[[2-[2-[[(2R)-2-aminopropyl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea.
What is the SMILES notation for 1-[[2-[2-[[(2R)-2-aminopropyl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea?
The canonical SMILES for 1-[[2-[2-[[(2R)-2-aminopropyl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea is CCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NC[C@@H](C)N)n1.
What is the InChIKey of 1-[[2-[2-[[(2R)-2-aminopropyl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea?
The InChIKey is GGMFWKPNCTYFPH-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H32N8OS/c1-5-25-22(32)27-12-16-8-6-7-9-17(16)18-10-19(31-21(30-18)26-11-15(4)24)20-13-28-23(33-20)29-14(2)3/h6-10,13-15H,5,11-12,24H2,1-4H3,(H,28,29)(H2,25,27,32)(H,26,30,31)/t15-/m1/s1.
What are the key properties of 1-[[2-[2-[[(2R)-2-aminopropyl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea?
1-[[2-[2-[[(2R)-2-aminopropyl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea has a molecular weight of 468.63 g/mol, XLogP of 3.67, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-[[(2R)-2-aminopropyl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea is sourced from PubChem (CID 58688394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).