tert-butyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate

C21H26N6O3 — CID 51030054

IUPACtert-butyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIInChI=1S/C21H26N6O3/c1-15-13-26(20(28)30-21(2,3)4)7-8-27(15)19-24-11-18(12-25-19)29-14-16-5-6-23-10-17(16)9-22/h5-6,10-12,15H,7-8,13-14H2,1-4H3/t15-/m1/s1
InChIKeySWOVRIONHBWLMV-OAHLLOKOSA-N
MW410.48 g/mol
LogP2.77
Rot. Bonds4

About tert-butyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 51030054) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is tert-butyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
PubChem CID51030054
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Nametert-butyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIInChI=1S/C21H26N6O3/c1-15-13-26(20(28)30-21(2,3)4)7-8-27(15)19-24-11-18(12-25-19)29-14-16-5-6-23-10-17(16)9-22/h5-6,10-12,15H,7-8,13-14H2,1-4H3/t15-/m1/s1
InChIKeySWOVRIONHBWLMV-OAHLLOKOSA-N
XLogP2.77
TPSA104.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 3-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 73350444
Isopropyl 4-(5-methyl-6-(2-methylpyridin-3-yloxy)pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 16036825
Tert-butyl 4-[5-(pyridin-4-ylmethoxy)pyrimidin-2-yl]piperazine-1-carboxylate
CID 51029603
Tert-butyl 4-{5-[(3-methoxypyridin-4-yl)methoxy]pyrimidin-2-yl}piperazine-1-carboxylate
CID 51029782
Tert-butyl 4-{5-[(3-cyanopyridin-4-yl)methoxy]pyrimidin-2-yl}piperazine-1-carboxylate
CID 51030053
4-[[2-[(2R)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile
CID 51030056
propan-2-yl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 51030336
2-cyanopropan-2-yl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 51030529
4-((2-(4-(5-Isopropyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl)pyrimidin-5-yloxy)methyl)nicotinonitrile
CID 51030710
(R)-4-((2-(4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-methylpiperazin-1-yl)pyrimidin-5-yloxy)methyl)nicotinonitrile
CID 51030711
Tert-butyl 4-{5-[(3-methylpyridin-4-yl)methoxy]pyrimidin-2-yl}piperazine-1-carboxylate
CID 51030811
4-((2-(4-(5-(Difluoromethyl)-1,2,4-oxadiazol-3-yl)-2-methylpiperazin-1-yl) pyrimidin-5-yloxy)methyl)nicotinonitrile
CID 51030896

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate (CID 51030054) is tert-butyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccncc2C#N)cn1.
What is the InChIKey of tert-butyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is SWOVRIONHBWLMV-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-15-13-26(20(28)30-21(2,3)4)7-8-27(15)19-24-11-18(12-25-19)29-14-16-5-6-23-10-17(16)9-22/h5-6,10-12,15H,7-8,13-14H2,1-4H3/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 410.48 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 51030054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).