N-[2-[[4-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]methanesulfonamide

C19H25N7O3S3 — CID 126699916

IUPACN-[2-[[4-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]methanesulfonamide
SMILESCCCc1sc(-c2ccnc(OCCNS(C)(=O)=O)c2)nc1CSc1nc(N)cc(N)n1
InChIInChI=1S/C19H25N7O3S3/c1-3-4-14-13(11-30-19-25-15(20)10-16(21)26-19)24-18(31-14)12-5-6-22-17(9-12)29-8-7-23-32(2,27)28/h5-6,9-10,23H,3-4,7-8,11H2,1-2H3,(H4,20,21,25,26)
InChIKeyHFCMKGOXTQXTTG-UHFFFAOYSA-N
MW495.66 g/mol
LogP2.33
Rot. Bonds11

About N-[2-[[4-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]methanesulfonamide

N-[2-[[4-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]methanesulfonamide (PubChem CID 126699916) has the molecular formula C19H25N7O3S3 and a molecular weight of 495.66 g/mol. Its IUPAC name is N-[2-[[4-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]methanesulfonamide
PubChem CID126699916
Molecular FormulaC19H25N7O3S3
Molecular Weight495.66 g/mol
Exact Mass495.12
IUPAC NameN-[2-[[4-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]methanesulfonamide
SMILESCCCc1sc(-c2ccnc(OCCNS(C)(=O)=O)c2)nc1CSc1nc(N)cc(N)n1
InChIInChI=1S/C19H25N7O3S3/c1-3-4-14-13(11-30-19-25-15(20)10-16(21)26-19)24-18(31-14)12-5-6-22-17(9-12)29-8-7-23-32(2,27)28/h5-6,9-10,23H,3-4,7-8,11H2,1-2H3,(H4,20,21,25,26)
InChIKeyHFCMKGOXTQXTTG-UHFFFAOYSA-N
XLogP2.33
TPSA159.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[4-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]methanesulfonamide (CID 126699916) is N-[2-[[4-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[4-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[4-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]methanesulfonamide is CCCc1sc(-c2ccnc(OCCNS(C)(=O)=O)c2)nc1CSc1nc(N)cc(N)n1.
What is the InChIKey of N-[2-[[4-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]methanesulfonamide?
The InChIKey is HFCMKGOXTQXTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O3S3/c1-3-4-14-13(11-30-19-25-15(20)10-16(21)26-19)24-18(31-14)12-5-6-22-17(9-12)29-8-7-23-32(2,27)28/h5-6,9-10,23H,3-4,7-8,11H2,1-2H3,(H4,20,21,25,26).
What are the key properties of N-[2-[[4-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]methanesulfonamide?
N-[2-[[4-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]methanesulfonamide has a molecular weight of 495.66 g/mol, XLogP of 2.33, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]methanesulfonamide is sourced from PubChem (CID 126699916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).