7-(3-chloro-4-methoxyphenyl)-N-[[(3S)-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine

C20H22ClN5O — CID 71113390

IUPAC7-(3-chloro-4-methoxyphenyl)-N-[[(3S)-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine
SMILESCOc1ccc(-c2cc3nccnc3c(NC[C@H]3CCCNC3)n2)cc1Cl
InChIInChI=1S/C20H22ClN5O/c1-27-18-5-4-14(9-15(18)21)16-10-17-19(24-8-7-23-17)20(26-16)25-12-13-3-2-6-22-11-13/h4-5,7-10,13,22H,2-3,6,11-12H2,1H3,(H,25,26)/t13-/m0/s1
InChIKeyQSPQHGFFMPOVKS-ZDUSSCGKSA-N
MW383.88 g/mol
LogP3.77
Rot. Bonds5

About 7-(3-chloro-4-methoxyphenyl)-N-[[(3S)-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine

7-(3-chloro-4-methoxyphenyl)-N-[[(3S)-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine (PubChem CID 71113390) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 7-(3-chloro-4-methoxyphenyl)-N-[[(3S)-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine.

Molecular Properties

Compound Name7-(3-chloro-4-methoxyphenyl)-N-[[(3S)-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine
PubChem CID71113390
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name7-(3-chloro-4-methoxyphenyl)-N-[[(3S)-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine
SMILESCOc1ccc(-c2cc3nccnc3c(NC[C@H]3CCCNC3)n2)cc1Cl
InChIInChI=1S/C20H22ClN5O/c1-27-18-5-4-14(9-15(18)21)16-10-17-19(24-8-7-23-17)20(26-16)25-12-13-3-2-6-22-11-13/h4-5,7-10,13,22H,2-3,6,11-12H2,1H3,(H,25,26)/t13-/m0/s1
InChIKeyQSPQHGFFMPOVKS-ZDUSSCGKSA-N
XLogP3.77
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-methoxyphenyl)-N-[[(3S)-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine?
The IUPAC name of 7-(3-chloro-4-methoxyphenyl)-N-[[(3S)-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine (CID 71113390) is 7-(3-chloro-4-methoxyphenyl)-N-[[(3S)-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine.
What is the SMILES notation for 7-(3-chloro-4-methoxyphenyl)-N-[[(3S)-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine?
The canonical SMILES for 7-(3-chloro-4-methoxyphenyl)-N-[[(3S)-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine is COc1ccc(-c2cc3nccnc3c(NC[C@H]3CCCNC3)n2)cc1Cl.
What is the InChIKey of 7-(3-chloro-4-methoxyphenyl)-N-[[(3S)-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine?
The InChIKey is QSPQHGFFMPOVKS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22ClN5O/c1-27-18-5-4-14(9-15(18)21)16-10-17-19(24-8-7-23-17)20(26-16)25-12-13-3-2-6-22-11-13/h4-5,7-10,13,22H,2-3,6,11-12H2,1H3,(H,25,26)/t13-/m0/s1.
What are the key properties of 7-(3-chloro-4-methoxyphenyl)-N-[[(3S)-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine?
7-(3-chloro-4-methoxyphenyl)-N-[[(3S)-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine has a molecular weight of 383.88 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-methoxyphenyl)-N-[[(3S)-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine is sourced from PubChem (CID 71113390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).