tert-butyl (3R)-4-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3-methylpiperazine-1-carboxylate

C20H28N6O2 — CID 156745201

IUPACtert-butyl (3R)-4-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(N)c(Nc2ccncc2)n1
InChIInChI=1S/C20H28N6O2/c1-14-13-25(19(27)28-20(2,3)4)11-12-26(14)17-6-5-16(21)18(24-17)23-15-7-9-22-10-8-15/h5-10,14H,11-13,21H2,1-4H3,(H,22,23,24)/t14-/m1/s1
InChIKeyYIQSBEONVHREGH-CQSZACIVSA-N
MW384.48 g/mol
LogP3.25
Rot. Bonds3

About tert-butyl (3R)-4-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3-methylpiperazine-1-carboxylate (PubChem CID 156745201) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl (3R)-4-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3-methylpiperazine-1-carboxylate
PubChem CID156745201
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Nametert-butyl (3R)-4-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(N)c(Nc2ccncc2)n1
InChIInChI=1S/C20H28N6O2/c1-14-13-25(19(27)28-20(2,3)4)11-12-26(14)17-6-5-16(21)18(24-17)23-15-7-9-22-10-8-15/h5-10,14H,11-13,21H2,1-4H3,(H,22,23,24)/t14-/m1/s1
InChIKeyYIQSBEONVHREGH-CQSZACIVSA-N
XLogP3.25
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-4-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
CID 169033331
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
tert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 175925127
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
tert-butyl 4-(6-bromo-5-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555311
tert-butyl (3R)-4-(2-amino-5-bromophenyl)-3-methylpiperazine-1-carboxylate
CID 169452549
tert-butyl 4-(2-amino-5-bromophenyl)-3-methylpiperazine-1-carboxylate
CID 169452547
tert-butyl 4-(4-amino-1-methylpyrazol-5-yl)-3-methylpiperazine-1-carboxylate
CID 89456401
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3-methylpiperazine-1-carboxylate (CID 156745201) is tert-butyl (3R)-4-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(N)c(Nc2ccncc2)n1.
What is the InChIKey of tert-butyl (3R)-4-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is YIQSBEONVHREGH-CQSZACIVSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-14-13-25(19(27)28-20(2,3)4)11-12-26(14)17-6-5-16(21)18(24-17)23-15-7-9-22-10-8-15/h5-10,14H,11-13,21H2,1-4H3,(H,22,23,24)/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 156745201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).