tert-butyl 4-(methylamino)piperidine-1-carboxylate;tert-butyl 4-[methyl(5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]piperidine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine

C34H51ClN10O4 — CID 158134008

IUPACtert-butyl 4-(methylamino)piperidine-1-carboxylate;tert-butyl 4-[methyl(5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]piperidine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine
SMILESCN(c1ncc2[nH]ccc2n1)C1CCN(C(=O)OC(C)(C)C)CC1.CNC1CCN(C(=O)OC(C)(C)C)CC1.Clc1ncc2[nH]ccc2n1
InChIInChI=1S/C17H25N5O2.C11H22N2O2.C6H4ClN3/c1-17(2,3)24-16(23)22-9-6-12(7-10-22)21(4)15-19-11-14-13(20-15)5-8-18-14;1-11(2,3)15-10(14)13-7-5-9(12-4)6-8-13;7-6-9-3-5-4(10-6)1-2-8-5/h5,8,11-12,18H,6-7,9-10H2,1-4H3;9,12H,5-8H2,1-4H3;1-3,8H
InChIKeyFTCWUDPVGKYTHJ-UHFFFAOYSA-N
MW699.30 g/mol
LogP6.01
Rot. Bonds3

About tert-butyl 4-(methylamino)piperidine-1-carboxylate;tert-butyl 4-[methyl(5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]piperidine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine

tert-butyl 4-(methylamino)piperidine-1-carboxylate;tert-butyl 4-[methyl(5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]piperidine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine (PubChem CID 158134008) has the molecular formula C34H51ClN10O4 and a molecular weight of 699.30 g/mol. Its IUPAC name is tert-butyl 4-(methylamino)piperidine-1-carboxylate;tert-butyl 4-[methyl(5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]piperidine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine.

Molecular Properties

Compound Nametert-butyl 4-(methylamino)piperidine-1-carboxylate;tert-butyl 4-[methyl(5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]piperidine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine
PubChem CID158134008
Molecular FormulaC34H51ClN10O4
Molecular Weight699.30 g/mol
Exact Mass698.38
IUPAC Nametert-butyl 4-(methylamino)piperidine-1-carboxylate;tert-butyl 4-[methyl(5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]piperidine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine
SMILESCN(c1ncc2[nH]ccc2n1)C1CCN(C(=O)OC(C)(C)C)CC1.CNC1CCN(C(=O)OC(C)(C)C)CC1.Clc1ncc2[nH]ccc2n1
InChIInChI=1S/C17H25N5O2.C11H22N2O2.C6H4ClN3/c1-17(2,3)24-16(23)22-9-6-12(7-10-22)21(4)15-19-11-14-13(20-15)5-8-18-14;1-11(2,3)15-10(14)13-7-5-9(12-4)6-8-13;7-6-9-3-5-4(10-6)1-2-8-5/h5,8,11-12,18H,6-7,9-10H2,1-4H3;9,12H,5-8H2,1-4H3;1-3,8H
InChIKeyFTCWUDPVGKYTHJ-UHFFFAOYSA-N
XLogP6.01
TPSA157.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.30
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(methylamino)piperidine-1-carboxylate;tert-butyl 4-[methyl(5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]piperidine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine?
The IUPAC name of tert-butyl 4-(methylamino)piperidine-1-carboxylate;tert-butyl 4-[methyl(5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]piperidine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine (CID 158134008) is tert-butyl 4-(methylamino)piperidine-1-carboxylate;tert-butyl 4-[methyl(5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]piperidine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine.
What is the SMILES notation for tert-butyl 4-(methylamino)piperidine-1-carboxylate;tert-butyl 4-[methyl(5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]piperidine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine?
The canonical SMILES for tert-butyl 4-(methylamino)piperidine-1-carboxylate;tert-butyl 4-[methyl(5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]piperidine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine is CN(c1ncc2[nH]ccc2n1)C1CCN(C(=O)OC(C)(C)C)CC1.CNC1CCN(C(=O)OC(C)(C)C)CC1.Clc1ncc2[nH]ccc2n1.
What is the InChIKey of tert-butyl 4-(methylamino)piperidine-1-carboxylate;tert-butyl 4-[methyl(5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]piperidine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine?
The InChIKey is FTCWUDPVGKYTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2.C11H22N2O2.C6H4ClN3/c1-17(2,3)24-16(23)22-9-6-12(7-10-22)21(4)15-19-11-14-13(20-15)5-8-18-14;1-11(2,3)15-10(14)13-7-5-9(12-4)6-8-13;7-6-9-3-5-4(10-6)1-2-8-5/h5,8,11-12,18H,6-7,9-10H2,1-4H3;9,12H,5-8H2,1-4H3;1-3,8H.
What are the key properties of tert-butyl 4-(methylamino)piperidine-1-carboxylate;tert-butyl 4-[methyl(5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]piperidine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine?
tert-butyl 4-(methylamino)piperidine-1-carboxylate;tert-butyl 4-[methyl(5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]piperidine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine has a molecular weight of 699.30 g/mol, XLogP of 6.01, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(methylamino)piperidine-1-carboxylate;tert-butyl 4-[methyl(5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]piperidine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 158134008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).