tert-butyl N-[5-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate

C25H33F3N10O3 — CID 59333554

IUPACtert-butyl N-[5-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate
SMILESCN1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(NC(=O)OC(C)(C)C)nc4)nc3n2CC(F)(F)F)CC1
InChIInChI=1S/C25H33F3N10O3/c1-24(2,3)41-23(39)34-21-29-13-16(14-30-21)18-32-19(36-9-11-40-12-10-36)17-20(33-18)38(15-25(26,27)28)22(31-17)37-7-5-35(4)6-8-37/h13-14H,5-12,15H2,1-4H3,(H,29,30,34,39)
InChIKeyVLTBBEGMHIIWRI-UHFFFAOYSA-N
MW578.60 g/mol
LogP2.78
Rot. Bonds5

About tert-butyl N-[5-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate

tert-butyl N-[5-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate (PubChem CID 59333554) has the molecular formula C25H33F3N10O3 and a molecular weight of 578.60 g/mol. Its IUPAC name is tert-butyl N-[5-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate
PubChem CID59333554
Molecular FormulaC25H33F3N10O3
Molecular Weight578.60 g/mol
Exact Mass578.27
IUPAC Nametert-butyl N-[5-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate
SMILESCN1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(NC(=O)OC(C)(C)C)nc4)nc3n2CC(F)(F)F)CC1
InChIInChI=1S/C25H33F3N10O3/c1-24(2,3)41-23(39)34-21-29-13-16(14-30-21)18-32-19(36-9-11-40-12-10-36)17-20(33-18)38(15-25(26,27)28)22(31-17)37-7-5-35(4)6-8-37/h13-14H,5-12,15H2,1-4H3,(H,29,30,34,39)
InChIKeyVLTBBEGMHIIWRI-UHFFFAOYSA-N
XLogP2.78
TPSA126.66 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate (CID 59333554) is tert-butyl N-[5-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate is CN1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(NC(=O)OC(C)(C)C)nc4)nc3n2CC(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-[5-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate?
The InChIKey is VLTBBEGMHIIWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N10O3/c1-24(2,3)41-23(39)34-21-29-13-16(14-30-21)18-32-19(36-9-11-40-12-10-36)17-20(33-18)38(15-25(26,27)28)22(31-17)37-7-5-35(4)6-8-37/h13-14H,5-12,15H2,1-4H3,(H,29,30,34,39).
What are the key properties of tert-butyl N-[5-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate?
tert-butyl N-[5-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate has a molecular weight of 578.60 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 59333554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).