tert-butyl (3S,5R)-3-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-5-(hydroxymethyl)piperazine-1-carboxylate

C21H27ClN6O4 — CID 176590804

IUPACtert-butyl (3S,5R)-3-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-5-(hydroxymethyl)piperazine-1-carboxylate
SMILESCNC(=O)c1cc(-c2cc([C@H]3CN(C(=O)OC(C)(C)C)C[C@H](CO)N3)cc(Cl)n2)ncn1
InChIInChI=1S/C21H27ClN6O4/c1-21(2,3)32-20(31)28-8-13(10-29)26-17(9-28)12-5-15(27-18(22)6-12)14-7-16(19(30)23-4)25-11-24-14/h5-7,11,13,17,26,29H,8-10H2,1-4H3,(H,23,30)/t13-,17-/m1/s1
InChIKeyQRNKNEBZLWIKDC-CXAGYDPISA-N
MW462.94 g/mol
LogP1.79
Rot. Bonds4

About tert-butyl (3S,5R)-3-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-5-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl (3S,5R)-3-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-5-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 176590804) has the molecular formula C21H27ClN6O4 and a molecular weight of 462.94 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-5-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-5-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID176590804
Molecular FormulaC21H27ClN6O4
Molecular Weight462.94 g/mol
Exact Mass462.18
IUPAC Nametert-butyl (3S,5R)-3-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-5-(hydroxymethyl)piperazine-1-carboxylate
SMILESCNC(=O)c1cc(-c2cc([C@H]3CN(C(=O)OC(C)(C)C)C[C@H](CO)N3)cc(Cl)n2)ncn1
InChIInChI=1S/C21H27ClN6O4/c1-21(2,3)32-20(31)28-8-13(10-29)26-17(9-28)12-5-15(27-18(22)6-12)14-7-16(19(30)23-4)25-11-24-14/h5-7,11,13,17,26,29H,8-10H2,1-4H3,(H,23,30)/t13-,17-/m1/s1
InChIKeyQRNKNEBZLWIKDC-CXAGYDPISA-N
XLogP1.79
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-6-(methoxymethyl)morpholine-4-carboxylate
CID 176590757
tert-butyl (1S,6R,7R)-7-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate
CID 176676962
6-[6-chloro-4-[(6R)-6-(methoxymethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590800
6-[6-chloro-4-[(6S)-6-[(3,3-difluoroazetidin-1-yl)methyl]-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590916
6-[6-chloro-4-[(2R)-1-methylsulfinylpiperazin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590819
tert-butyl 2-[2-chloro-6-[5-methoxy-2-(methylcarbamoyl)-4-pyridinyl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate
CID 176590951
tert-butyl 4-(6-chloropyrimidine-4-carbonyl)piperazine-1-carboxylate
CID 86664519
tert-butyl (3R)-4-[2-chloro-6-(methylcarbamoyl)-3-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 178182435
tert-butyl 4-(3-chloro-7H-pyrrolo[2,3-c]pyridazin-6-yl)piperazine-1-carboxylate
CID 167081155
tert-butyl 4-(2-chloro-6-methoxycarbonyl-4-pyridinyl)piperazine-1-carboxylate
CID 178116339
tert-butyl (5S)-6-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 153213724
tert-butyl 4-[5-fluoro-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
CID 166021875

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-5-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-5-(hydroxymethyl)piperazine-1-carboxylate (CID 176590804) is tert-butyl (3S,5R)-3-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-5-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-5-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-5-(hydroxymethyl)piperazine-1-carboxylate is CNC(=O)c1cc(-c2cc([C@H]3CN(C(=O)OC(C)(C)C)C[C@H](CO)N3)cc(Cl)n2)ncn1.
What is the InChIKey of tert-butyl (3S,5R)-3-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-5-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is QRNKNEBZLWIKDC-CXAGYDPISA-N. The full InChI is InChI=1S/C21H27ClN6O4/c1-21(2,3)32-20(31)28-8-13(10-29)26-17(9-28)12-5-15(27-18(22)6-12)14-7-16(19(30)23-4)25-11-24-14/h5-7,11,13,17,26,29H,8-10H2,1-4H3,(H,23,30)/t13-,17-/m1/s1.
What are the key properties of tert-butyl (3S,5R)-3-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-5-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl (3S,5R)-3-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-5-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 462.94 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-5-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 176590804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).