tert-butyl 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidine-1-carboxylate

C27H38F2N10O4 — CID 165401945

IUPACtert-butyl 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOCC4)n3)CC2)CC1
InChIInChI=1S/C27H38F2N10O4/c1-27(2,3)43-26(41)39-6-4-17(5-7-39)22(40)36-8-10-37(11-9-36)24-33-21(18-16-31-23(30)32-19(18)20(28)29)34-25(35-24)38-12-14-42-15-13-38/h16-17,20H,4-15H2,1-3H3,(H2,30,31,32)
InChIKeyOPGLZSXPNBBJJU-UHFFFAOYSA-N
MW604.66 g/mol
LogP1.98
Rot. Bonds5

About tert-butyl 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 165401945) has the molecular formula C27H38F2N10O4 and a molecular weight of 604.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidine-1-carboxylate
PubChem CID165401945
Molecular FormulaC27H38F2N10O4
Molecular Weight604.66 g/mol
Exact Mass604.30
IUPAC Nametert-butyl 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOCC4)n3)CC2)CC1
InChIInChI=1S/C27H38F2N10O4/c1-27(2,3)43-26(41)39-6-4-17(5-7-39)22(40)36-8-10-37(11-9-36)24-33-21(18-16-31-23(30)32-19(18)20(28)29)34-25(35-24)38-12-14-42-15-13-38/h16-17,20H,4-15H2,1-3H3,(H2,30,31,32)
InChIKeyOPGLZSXPNBBJJU-UHFFFAOYSA-N
XLogP1.98
TPSA156.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 163183772
CID 163183772
CID 163183773
CID 163183773
CID 171749343
CID 171749343
CID 171920661
CID 171920661
CID 163183384
CID 163183384
CID 163183386
CID 163183386
CID 58507734
CID 58507734
CID 121334484
CID 121334484
CID 162740486
CID 162740486
CID 162740496
CID 162740496
CID 162740558
CID 162740558
CID 162740655
CID 162740655

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidine-1-carboxylate (CID 165401945) is tert-butyl 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOCC4)n3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is OPGLZSXPNBBJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2N10O4/c1-27(2,3)43-26(41)39-6-4-17(5-7-39)22(40)36-8-10-37(11-9-36)24-33-21(18-16-31-23(30)32-19(18)20(28)29)34-25(35-24)38-12-14-42-15-13-38/h16-17,20H,4-15H2,1-3H3,(H2,30,31,32).
What are the key properties of tert-butyl 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 604.66 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 165401945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).