tert-butyl N-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate

C26H37N7O2S — CID 58688706

IUPACtert-butyl N-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate
SMILESCC(C)Nc1ncc(-c2cc(-c3ccccc3CNC(=O)OC(C)(C)C)nc(NCCN(C)C)n2)s1
InChIInChI=1S/C26H37N7O2S/c1-17(2)30-24-28-16-22(36-24)21-14-20(31-23(32-21)27-12-13-33(6)7)19-11-9-8-10-18(19)15-29-25(34)35-26(3,4)5/h8-11,14,16-17H,12-13,15H2,1-7H3,(H,28,30)(H,29,34)(H,27,31,32)
InChIKeyNRMPSDWIMDVSEL-UHFFFAOYSA-N
MW511.70 g/mol
LogP5.09
Rot. Bonds10

About tert-butyl N-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate

tert-butyl N-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate (PubChem CID 58688706) has the molecular formula C26H37N7O2S and a molecular weight of 511.70 g/mol. Its IUPAC name is tert-butyl N-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate
PubChem CID58688706
Molecular FormulaC26H37N7O2S
Molecular Weight511.70 g/mol
Exact Mass511.27
IUPAC Nametert-butyl N-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate
SMILESCC(C)Nc1ncc(-c2cc(-c3ccccc3CNC(=O)OC(C)(C)C)nc(NCCN(C)C)n2)s1
InChIInChI=1S/C26H37N7O2S/c1-17(2)30-24-28-16-22(36-24)21-14-20(31-23(32-21)27-12-13-33(6)7)19-11-9-8-10-18(19)15-29-25(34)35-26(3,4)5/h8-11,14,16-17H,12-13,15H2,1-7H3,(H,28,30)(H,29,34)(H,27,31,32)
InChIKeyNRMPSDWIMDVSEL-UHFFFAOYSA-N
XLogP5.09
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.70
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate (CID 58688706) is tert-butyl N-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate is CC(C)Nc1ncc(-c2cc(-c3ccccc3CNC(=O)OC(C)(C)C)nc(NCCN(C)C)n2)s1.
What is the InChIKey of tert-butyl N-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate?
The InChIKey is NRMPSDWIMDVSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O2S/c1-17(2)30-24-28-16-22(36-24)21-14-20(31-23(32-21)27-12-13-33(6)7)19-11-9-8-10-18(19)15-29-25(34)35-26(3,4)5/h8-11,14,16-17H,12-13,15H2,1-7H3,(H,28,30)(H,29,34)(H,27,31,32).
What are the key properties of tert-butyl N-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate?
tert-butyl N-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate has a molecular weight of 511.70 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 58688706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).