(3S,4R)-1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol

C17H21Cl2N5O — CID 91824802

IUPAC(3S,4R)-1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol
SMILESC[C@]1(CN)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)C[C@H]1O
InChIInChI=1S/C17H21Cl2N5O/c1-17(9-20)5-6-24(8-12(17)25)13-7-22-15(16(21)23-13)10-3-2-4-11(18)14(10)19/h2-4,7,12,25H,5-6,8-9,20H2,1H3,(H2,21,23)/t12-,17-/m1/s1
InChIKeyQTLUAWAANZWMFY-SJKOYZFVSA-N
MW382.30 g/mol
LogP2.57
Rot. Bonds3

About (3S,4R)-1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol

(3S,4R)-1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol (PubChem CID 91824802) has the molecular formula C17H21Cl2N5O and a molecular weight of 382.30 g/mol. Its IUPAC name is (3S,4R)-1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol
PubChem CID91824802
Molecular FormulaC17H21Cl2N5O
Molecular Weight382.30 g/mol
Exact Mass381.11
IUPAC Name(3S,4R)-1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol
SMILESC[C@]1(CN)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)C[C@H]1O
InChIInChI=1S/C17H21Cl2N5O/c1-17(9-20)5-6-24(8-12(17)25)13-7-22-15(16(21)23-13)10-3-2-4-11(18)14(10)19/h2-4,7,12,25H,5-6,8-9,20H2,1H3,(H2,21,23)/t12-,17-/m1/s1
InChIKeyQTLUAWAANZWMFY-SJKOYZFVSA-N
XLogP2.57
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol?
The IUPAC name of (3S,4R)-1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol (CID 91824802) is (3S,4R)-1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol?
The canonical SMILES for (3S,4R)-1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol is C[C@]1(CN)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)C[C@H]1O.
What is the InChIKey of (3S,4R)-1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol?
The InChIKey is QTLUAWAANZWMFY-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H21Cl2N5O/c1-17(9-20)5-6-24(8-12(17)25)13-7-22-15(16(21)23-13)10-3-2-4-11(18)14(10)19/h2-4,7,12,25H,5-6,8-9,20H2,1H3,(H2,21,23)/t12-,17-/m1/s1.
What are the key properties of (3S,4R)-1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol?
(3S,4R)-1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol has a molecular weight of 382.30 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol is sourced from PubChem (CID 91824802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).