tert-butyl 4-[(2-chloropyrimidin-4-yl)-(naphthalene-2-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;(1S)-1-phenylethanamine

C66H75ClN10O6 — CID 161241650

IUPACtert-butyl 4-[(2-chloropyrimidin-4-yl)-(naphthalene-2-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;(1S)-1-phenylethanamine
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc3ccccc3c2)c2ccnc(Cl)n2)CC1.C[C@H](N)c1ccccc1.C[C@H](Nc1nccc(N(C(=O)c2ccc3ccccc3c2)C2CCN(C(=O)OC(C)(C)C)CC2)n1)c1ccccc1
InChIInChI=1S/C33H37N5O3.C25H27ClN4O3.C8H11N/c1-23(24-10-6-5-7-11-24)35-31-34-19-16-29(36-31)38(28-17-20-37(21-18-28)32(40)41-33(2,3)4)30(39)27-15-14-25-12-8-9-13-26(25)22-27;1-25(2,3)33-24(32)29-14-11-20(12-15-29)30(21-10-13-27-23(26)28-21)22(31)19-9-8-17-6-4-5-7-18(17)16-19;1-7(9)8-5-3-2-4-6-8/h5-16,19,22-23,28H,17-18,20-21H2,1-4H3,(H,34,35,36);4-10,13,16,20H,11-12,14-15H2,1-3H3;2-7H,9H2,1H3/t23-;;7-/m0.0/s1
InChIKeyVABXELYFKQIMES-QFHCHAABSA-N
MW1139.84 g/mol
LogP13.89
Rot. Bonds10

About tert-butyl 4-[(2-chloropyrimidin-4-yl)-(naphthalene-2-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;(1S)-1-phenylethanamine

tert-butyl 4-[(2-chloropyrimidin-4-yl)-(naphthalene-2-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;(1S)-1-phenylethanamine (PubChem CID 161241650) has the molecular formula C66H75ClN10O6 and a molecular weight of 1139.84 g/mol. Its IUPAC name is tert-butyl 4-[(2-chloropyrimidin-4-yl)-(naphthalene-2-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;(1S)-1-phenylethanamine.

Molecular Properties

Compound Nametert-butyl 4-[(2-chloropyrimidin-4-yl)-(naphthalene-2-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;(1S)-1-phenylethanamine
PubChem CID161241650
Molecular FormulaC66H75ClN10O6
Molecular Weight1139.84 g/mol
Exact Mass1138.56
IUPAC Nametert-butyl 4-[(2-chloropyrimidin-4-yl)-(naphthalene-2-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;(1S)-1-phenylethanamine
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc3ccccc3c2)c2ccnc(Cl)n2)CC1.C[C@H](N)c1ccccc1.C[C@H](Nc1nccc(N(C(=O)c2ccc3ccccc3c2)C2CCN(C(=O)OC(C)(C)C)CC2)n1)c1ccccc1
InChIInChI=1S/C33H37N5O3.C25H27ClN4O3.C8H11N/c1-23(24-10-6-5-7-11-24)35-31-34-19-16-29(36-31)38(28-17-20-37(21-18-28)32(40)41-33(2,3)4)30(39)27-15-14-25-12-8-9-13-26(25)22-27;1-25(2,3)33-24(32)29-14-11-20(12-15-29)30(21-10-13-27-23(26)28-21)22(31)19-9-8-17-6-4-5-7-18(17)16-19;1-7(9)8-5-3-2-4-6-8/h5-16,19,22-23,28H,17-18,20-21H2,1-4H3,(H,34,35,36);4-10,13,16,20H,11-12,14-15H2,1-3H3;2-7H,9H2,1H3/t23-;;7-/m0.0/s1
InChIKeyVABXELYFKQIMES-QFHCHAABSA-N
XLogP13.89
TPSA189.31 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.84
LogP ≤ 513.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[(2-chloropyrimidin-4-yl)-(naphthalene-2-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;(1S)-1-phenylethanamine with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate
CID 58702162
tert-butyl 4-[[[2-(methylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58702486
tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58702239
tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667
N-ethyl-4-methyl-N-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
CID 11210607
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647831
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58702184
tert-butyl 4-[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbonyl]piperazine-1-carboxylate
CID 142028865
tert-butyl 4-[naphthalene-2-carbonyl-[4-(naphthalene-2-carbonyloxy)butyl]amino]piperidine-1-carboxylate
CID 59983218
N-[2-(propan-2-ylamino)pyrimidin-4-yl]-N-propylnaphthalene-2-carboxamide
CID 58702684
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-chloropyrimidin-4-yl)-(naphthalene-2-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;(1S)-1-phenylethanamine?
The IUPAC name of tert-butyl 4-[(2-chloropyrimidin-4-yl)-(naphthalene-2-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;(1S)-1-phenylethanamine (CID 161241650) is tert-butyl 4-[(2-chloropyrimidin-4-yl)-(naphthalene-2-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;(1S)-1-phenylethanamine.
What is the SMILES notation for tert-butyl 4-[(2-chloropyrimidin-4-yl)-(naphthalene-2-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;(1S)-1-phenylethanamine?
The canonical SMILES for tert-butyl 4-[(2-chloropyrimidin-4-yl)-(naphthalene-2-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;(1S)-1-phenylethanamine is CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc3ccccc3c2)c2ccnc(Cl)n2)CC1.C[C@H](N)c1ccccc1.C[C@H](Nc1nccc(N(C(=O)c2ccc3ccccc3c2)C2CCN(C(=O)OC(C)(C)C)CC2)n1)c1ccccc1.
What is the InChIKey of tert-butyl 4-[(2-chloropyrimidin-4-yl)-(naphthalene-2-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;(1S)-1-phenylethanamine?
The InChIKey is VABXELYFKQIMES-QFHCHAABSA-N. The full InChI is InChI=1S/C33H37N5O3.C25H27ClN4O3.C8H11N/c1-23(24-10-6-5-7-11-24)35-31-34-19-16-29(36-31)38(28-17-20-37(21-18-28)32(40)41-33(2,3)4)30(39)27-15-14-25-12-8-9-13-26(25)22-27;1-25(2,3)33-24(32)29-14-11-20(12-15-29)30(21-10-13-27-23(26)28-21)22(31)19-9-8-17-6-4-5-7-18(17)16-19;1-7(9)8-5-3-2-4-6-8/h5-16,19,22-23,28H,17-18,20-21H2,1-4H3,(H,34,35,36);4-10,13,16,20H,11-12,14-15H2,1-3H3;2-7H,9H2,1H3/t23-;;7-/m0.0/s1.
What are the key properties of tert-butyl 4-[(2-chloropyrimidin-4-yl)-(naphthalene-2-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;(1S)-1-phenylethanamine?
tert-butyl 4-[(2-chloropyrimidin-4-yl)-(naphthalene-2-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;(1S)-1-phenylethanamine has a molecular weight of 1139.84 g/mol, XLogP of 13.89, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-chloropyrimidin-4-yl)-(naphthalene-2-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;(1S)-1-phenylethanamine is sourced from PubChem (CID 161241650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).