tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate

C20H29N9O3 — CID 171478111

IUPACtert-butyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C20H29N9O3/c1-20(2,3)32-19(30)29-6-4-27(5-7-29)17-24-15(14-12-22-16(21)23-13-14)25-18(26-17)28-8-10-31-11-9-28/h12-13H,4-11H2,1-3H3,(H2,21,22,23)
InChIKeyBDMKUFKVSZAATC-UHFFFAOYSA-N
MW443.51 g/mol
LogP0.80
Rot. Bonds3

About tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate (PubChem CID 171478111) has the molecular formula C20H29N9O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate
PubChem CID171478111
Molecular FormulaC20H29N9O3
Molecular Weight443.51 g/mol
Exact Mass443.24
IUPAC Nametert-butyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C20H29N9O3/c1-20(2,3)32-19(30)29-6-4-27(5-7-29)17-24-15(14-12-22-16(21)23-13-14)25-18(26-17)28-8-10-31-11-9-28/h12-13H,4-11H2,1-3H3,(H2,21,22,23)
InChIKeyBDMKUFKVSZAATC-UHFFFAOYSA-N
XLogP0.80
TPSA135.72 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]piperidine-1-carboxylate
CID 171749325
tert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate
CID 25255762
tert-butyl 4-[[6-(2-aminopyrimidin-5-yl)-5-methanimidoyl-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 163967787
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
tert-butyl 4-(2-oxoethoxymethyl)piperidine-1-carboxylate;4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine
CID 165401953
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-[5-fluoro-6-morpholin-4-yl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 58320493
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592
tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate
CID 114518320
tert-butyl 4-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 95752738
tert-butyl 2-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-1-carboxylate
CID 118436470
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate (CID 171478111) is tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate?
The InChIKey is BDMKUFKVSZAATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N9O3/c1-20(2,3)32-19(30)29-6-4-27(5-7-29)17-24-15(14-12-22-16(21)23-13-14)25-18(26-17)28-8-10-31-11-9-28/h12-13H,4-11H2,1-3H3,(H2,21,22,23).
What are the key properties of tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate has a molecular weight of 443.51 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 171478111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).