(5-amino-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate

C21H27ClN4O3 — CID 135320772

IUPAC(5-amino-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCC(C)Oc1cc(CN2CCN(C(=O)Oc3cncc(N)c3)C(C)C2)ccc1Cl
InChIInChI=1S/C21H27ClN4O3/c1-14(2)28-20-8-16(4-5-19(20)22)13-25-6-7-26(15(3)12-25)21(27)29-18-9-17(23)10-24-11-18/h4-5,8-11,14-15H,6-7,12-13,23H2,1-3H3
InChIKeyYTHJIFYKFQRTQQ-UHFFFAOYSA-N
MW418.93 g/mol
LogP3.81
Rot. Bonds5

About (5-amino-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate

(5-amino-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 135320772) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is (5-amino-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(5-amino-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID135320772
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name(5-amino-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCC(C)Oc1cc(CN2CCN(C(=O)Oc3cncc(N)c3)C(C)C2)ccc1Cl
InChIInChI=1S/C21H27ClN4O3/c1-14(2)28-20-8-16(4-5-19(20)22)13-25-6-7-26(15(3)12-25)21(27)29-18-9-17(23)10-24-11-18/h4-5,8-11,14-15H,6-7,12-13,23H2,1-3H3
InChIKeyYTHJIFYKFQRTQQ-UHFFFAOYSA-N
XLogP3.81
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-amino-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of (5-amino-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate (CID 135320772) is (5-amino-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for (5-amino-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for (5-amino-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate is CC(C)Oc1cc(CN2CCN(C(=O)Oc3cncc(N)c3)C(C)C2)ccc1Cl.
What is the InChIKey of (5-amino-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is YTHJIFYKFQRTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-14(2)28-20-8-16(4-5-19(20)22)13-25-6-7-26(15(3)12-25)21(27)29-18-9-17(23)10-24-11-18/h4-5,8-11,14-15H,6-7,12-13,23H2,1-3H3.
What are the key properties of (5-amino-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate?
(5-amino-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 418.93 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 135320772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).