(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine

C18H22ClF2N7S — CID 118247770

IUPAC(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine
SMILESNc1nc(N2CCC3(CC2)CC(F)(F)C[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIInChI=1S/C18H22ClF2N7S/c19-13-10(1-4-25-14(13)23)29-16-15(24)27-12(8-26-16)28-5-2-17(3-6-28)9-18(20,21)7-11(17)22/h1,4,8,11H,2-3,5-7,9,22H2,(H2,23,25)(H2,24,27)/t11-/m1/s1
InChIKeyLKPOLDXMZUASFD-LLVKDONJSA-N
MW441.94 g/mol
LogP3.18
Rot. Bonds3

About (4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine

(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine (PubChem CID 118247770) has the molecular formula C18H22ClF2N7S and a molecular weight of 441.94 g/mol. Its IUPAC name is (4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine
PubChem CID118247770
Molecular FormulaC18H22ClF2N7S
Molecular Weight441.94 g/mol
Exact Mass441.13
IUPAC Name(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine
SMILESNc1nc(N2CCC3(CC2)CC(F)(F)C[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIInChI=1S/C18H22ClF2N7S/c19-13-10(1-4-25-14(13)23)29-16-15(24)27-12(8-26-16)28-5-2-17(3-6-28)9-18(20,21)7-11(17)22/h1,4,8,11H,2-3,5-7,9,22H2,(H2,23,25)(H2,24,27)/t11-/m1/s1
InChIKeyLKPOLDXMZUASFD-LLVKDONJSA-N
XLogP3.18
TPSA119.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine (CID 118247770) is (4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine is Nc1nc(N2CCC3(CC2)CC(F)(F)C[C@H]3N)cnc1Sc1ccnc(N)c1Cl.
What is the InChIKey of (4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine?
The InChIKey is LKPOLDXMZUASFD-LLVKDONJSA-N. The full InChI is InChI=1S/C18H22ClF2N7S/c19-13-10(1-4-25-14(13)23)29-16-15(24)27-12(8-26-16)28-5-2-17(3-6-28)9-18(20,21)7-11(17)22/h1,4,8,11H,2-3,5-7,9,22H2,(H2,23,25)(H2,24,27)/t11-/m1/s1.
What are the key properties of (4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine?
(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine has a molecular weight of 441.94 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 118247770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).