(2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide

C22H24ClN7O4S — CID 139269382

IUPAC(2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide
SMILESCCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2csc(-c3cnc(C)c(Cl)c3)n2)N(C)C1=O
InChIInChI=1S/C22H24ClN7O4S/c1-5-14(31)8-29-21(33)17-18(28(4)22(29)34)25-10-30(17)12(3)19(32)26-16-9-35-20(27-16)13-6-15(23)11(2)24-7-13/h6-7,9-10,12,17-18H,5,8H2,1-4H3,(H,26,32)/t12-,17?,18?/m0/s1
InChIKeyBCQUERDFDOOOFU-KAMYHZANSA-N
MW518.00 g/mol
LogP2.41
Rot. Bonds7

About (2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide

(2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide (PubChem CID 139269382) has the molecular formula C22H24ClN7O4S and a molecular weight of 518.00 g/mol. Its IUPAC name is (2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide
PubChem CID139269382
Molecular FormulaC22H24ClN7O4S
Molecular Weight518.00 g/mol
Exact Mass517.13
IUPAC Name(2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide
SMILESCCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2csc(-c3cnc(C)c(Cl)c3)n2)N(C)C1=O
InChIInChI=1S/C22H24ClN7O4S/c1-5-14(31)8-29-21(33)17-18(28(4)22(29)34)25-10-30(17)12(3)19(32)26-16-9-35-20(27-16)13-6-15(23)11(2)24-7-13/h6-7,9-10,12,17-18H,5,8H2,1-4H3,(H,26,32)/t12-,17?,18?/m0/s1
InChIKeyBCQUERDFDOOOFU-KAMYHZANSA-N
XLogP2.41
TPSA128.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.00
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide?
The IUPAC name of (2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide (CID 139269382) is (2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide is CCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2csc(-c3cnc(C)c(Cl)c3)n2)N(C)C1=O.
What is the InChIKey of (2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide?
The InChIKey is BCQUERDFDOOOFU-KAMYHZANSA-N. The full InChI is InChI=1S/C22H24ClN7O4S/c1-5-14(31)8-29-21(33)17-18(28(4)22(29)34)25-10-30(17)12(3)19(32)26-16-9-35-20(27-16)13-6-15(23)11(2)24-7-13/h6-7,9-10,12,17-18H,5,8H2,1-4H3,(H,26,32)/t12-,17?,18?/m0/s1.
What are the key properties of (2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide?
(2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide has a molecular weight of 518.00 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide is sourced from PubChem (CID 139269382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).