tert-butyl 4-[5-[(3S)-3-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pent-4-enyl]pyrimidin-2-yl]piperazine-1-carboxylate

C28H46N6O4 — CID 162418651

IUPACtert-butyl 4-[5-[(3S)-3-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pent-4-enyl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC=C[C@H](CCc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1)C1(N)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H46N6O4/c1-8-22(28(29)11-13-33(14-12-28)24(35)37-26(2,3)4)10-9-21-19-30-23(31-20-21)32-15-17-34(18-16-32)25(36)38-27(5,6)7/h8,19-20,22H,1,9-18,29H2,2-7H3/t22-/m1/s1
InChIKeyFWVLRVMLDCZUBB-JOCHJYFZSA-N
MW530.71 g/mol
LogP4.00
Rot. Bonds6

About tert-butyl 4-[5-[(3S)-3-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pent-4-enyl]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[(3S)-3-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pent-4-enyl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 162418651) has the molecular formula C28H46N6O4 and a molecular weight of 530.71 g/mol. Its IUPAC name is tert-butyl 4-[5-[(3S)-3-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pent-4-enyl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(3S)-3-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pent-4-enyl]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID162418651
Molecular FormulaC28H46N6O4
Molecular Weight530.71 g/mol
Exact Mass530.36
IUPAC Nametert-butyl 4-[5-[(3S)-3-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pent-4-enyl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC=C[C@H](CCc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1)C1(N)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H46N6O4/c1-8-22(28(29)11-13-33(14-12-28)24(35)37-26(2,3)4)10-9-21-19-30-23(31-20-21)32-15-17-34(18-16-32)25(36)38-27(5,6)7/h8,19-20,22H,1,9-18,29H2,2-7H3/t22-/m1/s1
InChIKeyFWVLRVMLDCZUBB-JOCHJYFZSA-N
XLogP4.00
TPSA114.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.71
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 4-[5-[(3S)-3-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pent-4-enyl]pyrimidin-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(3R,4S)-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]-1-[5-(2-piperidin-4-ylethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 87113109
Tert-butyl 3-[4-(2-fluoropyrimidin-5-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 166459950
4-((R)-4-{2-[(3S,4S)-3-Amino-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl}-1-methylbutyl)piperidine-1-carboxylic acid isopropyl ester
CID 66601487
4-((R)-4-{2-[(3S,4S)-3-tert-butoxycarbonylamino-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl}-1-methylbutyl)piperidine-1-carboxylic acid isopropyl ester
CID 66606550
propan-2-yl 4-[(4R)-4-[2-[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]pentyl]piperidine-1-carboxylate
CID 67133505
Tert-butyl 4-(2-morpholinopyrimidin-5-yl)piperidine-1-carboxylate
CID 68308938
tert-butyl (2R)-4-piperidin-4-yl-2-pyrimidin-4-ylpiperidine-1-carboxylate
CID 69090230
tert-butyl (1S,4S)-1-pyrimidin-5-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 70162722
Tert-butyl 4-(2-aminopyrimidin-5-YL)piperidine-1-carboxylate
CID 90332126
Propan-2-yl 4-[5-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate
CID 91571677
Tert-butyl 4-pyrimidin-5-ylpiperidine-1-carboxylate
CID 102136033
2-(4-Boc-1-piperazinyl)-5-propylpyrimidine
CID 118675422

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(3S)-3-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pent-4-enyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(3S)-3-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pent-4-enyl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 162418651) is tert-butyl 4-[5-[(3S)-3-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pent-4-enyl]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(3S)-3-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pent-4-enyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(3S)-3-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pent-4-enyl]pyrimidin-2-yl]piperazine-1-carboxylate is C=C[C@H](CCc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1)C1(N)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-[(3S)-3-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pent-4-enyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is FWVLRVMLDCZUBB-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H46N6O4/c1-8-22(28(29)11-13-33(14-12-28)24(35)37-26(2,3)4)10-9-21-19-30-23(31-20-21)32-15-17-34(18-16-32)25(36)38-27(5,6)7/h8,19-20,22H,1,9-18,29H2,2-7H3/t22-/m1/s1.
What are the key properties of tert-butyl 4-[5-[(3S)-3-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pent-4-enyl]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[(3S)-3-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pent-4-enyl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 530.71 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(3S)-3-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pent-4-enyl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 162418651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).