[1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]azepan-4-yl]-methylcarbamic acid

C20H22ClN7O2S — CID 146485553

IUPAC[1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]azepan-4-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCCN(c2cnc3nc(Sc4ccnc(N)c4Cl)ccc3n2)CC1
InChIInChI=1S/C20H22ClN7O2S/c1-27(20(29)30)12-3-2-9-28(10-7-12)15-11-24-19-13(25-15)4-5-16(26-19)31-14-6-8-23-18(22)17(14)21/h4-6,8,11-12H,2-3,7,9-10H2,1H3,(H2,22,23)(H,29,30)
InChIKeyVCPPYTNTRBNOOS-UHFFFAOYSA-N
MW459.96 g/mol
LogP3.78
Rot. Bonds4

About [1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]azepan-4-yl]-methylcarbamic acid

[1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]azepan-4-yl]-methylcarbamic acid (PubChem CID 146485553) has the molecular formula C20H22ClN7O2S and a molecular weight of 459.96 g/mol. Its IUPAC name is [1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]azepan-4-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]azepan-4-yl]-methylcarbamic acid
PubChem CID146485553
Molecular FormulaC20H22ClN7O2S
Molecular Weight459.96 g/mol
Exact Mass459.12
IUPAC Name[1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]azepan-4-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCCN(c2cnc3nc(Sc4ccnc(N)c4Cl)ccc3n2)CC1
InChIInChI=1S/C20H22ClN7O2S/c1-27(20(29)30)12-3-2-9-28(10-7-12)15-11-24-19-13(25-15)4-5-16(26-19)31-14-6-8-23-18(22)17(14)21/h4-6,8,11-12H,2-3,7,9-10H2,1H3,(H2,22,23)(H,29,30)
InChIKeyVCPPYTNTRBNOOS-UHFFFAOYSA-N
XLogP3.78
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]azepan-4-yl]-methylcarbamic acid?
The IUPAC name of [1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]azepan-4-yl]-methylcarbamic acid (CID 146485553) is [1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]azepan-4-yl]-methylcarbamic acid.
What is the SMILES notation for [1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]azepan-4-yl]-methylcarbamic acid?
The canonical SMILES for [1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]azepan-4-yl]-methylcarbamic acid is CN(C(=O)O)C1CCCN(c2cnc3nc(Sc4ccnc(N)c4Cl)ccc3n2)CC1.
What is the InChIKey of [1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]azepan-4-yl]-methylcarbamic acid?
The InChIKey is VCPPYTNTRBNOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O2S/c1-27(20(29)30)12-3-2-9-28(10-7-12)15-11-24-19-13(25-15)4-5-16(26-19)31-14-6-8-23-18(22)17(14)21/h4-6,8,11-12H,2-3,7,9-10H2,1H3,(H2,22,23)(H,29,30).
What are the key properties of [1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]azepan-4-yl]-methylcarbamic acid?
[1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]azepan-4-yl]-methylcarbamic acid has a molecular weight of 459.96 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]azepan-4-yl]-methylcarbamic acid is sourced from PubChem (CID 146485553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).