8-[8-[(2-chloro-3-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane

C20H22ClN5S — CID 139427411

IUPAC8-[8-[(2-chloro-3-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane
SMILESClc1ncccc1Sc1cnc(N2CCC3(CCCC3)CC2)n2ccnc12
InChIInChI=1S/C20H22ClN5S/c21-17-15(4-3-9-22-17)27-16-14-24-19(26-13-10-23-18(16)26)25-11-7-20(8-12-25)5-1-2-6-20/h3-4,9-10,13-14H,1-2,5-8,11-12H2
InChIKeyBHANINUNYFFCDW-UHFFFAOYSA-N
MW399.95 g/mol
LogP5.09
Rot. Bonds3

About 8-[8-[(2-chloro-3-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane

8-[8-[(2-chloro-3-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane (PubChem CID 139427411) has the molecular formula C20H22ClN5S and a molecular weight of 399.95 g/mol. Its IUPAC name is 8-[8-[(2-chloro-3-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[8-[(2-chloro-3-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane
PubChem CID139427411
Molecular FormulaC20H22ClN5S
Molecular Weight399.95 g/mol
Exact Mass399.13
IUPAC Name8-[8-[(2-chloro-3-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane
SMILESClc1ncccc1Sc1cnc(N2CCC3(CCCC3)CC2)n2ccnc12
InChIInChI=1S/C20H22ClN5S/c21-17-15(4-3-9-22-17)27-16-14-24-19(26-13-10-23-18(16)26)25-11-7-20(8-12-25)5-1-2-6-20/h3-4,9-10,13-14H,1-2,5-8,11-12H2
InChIKeyBHANINUNYFFCDW-UHFFFAOYSA-N
XLogP5.09
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.95
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[8-[(2-chloro-3-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane?
The IUPAC name of 8-[8-[(2-chloro-3-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane (CID 139427411) is 8-[8-[(2-chloro-3-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[8-[(2-chloro-3-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[8-[(2-chloro-3-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane is Clc1ncccc1Sc1cnc(N2CCC3(CCCC3)CC2)n2ccnc12.
What is the InChIKey of 8-[8-[(2-chloro-3-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane?
The InChIKey is BHANINUNYFFCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5S/c21-17-15(4-3-9-22-17)27-16-14-24-19(26-13-10-23-18(16)26)25-11-7-20(8-12-25)5-1-2-6-20/h3-4,9-10,13-14H,1-2,5-8,11-12H2.
What are the key properties of 8-[8-[(2-chloro-3-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane?
8-[8-[(2-chloro-3-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane has a molecular weight of 399.95 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[8-[(2-chloro-3-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane is sourced from PubChem (CID 139427411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).