(5S)-4,7-diamino-2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile

C23H20ClN5O3S — CID 42556460

IUPAC(5S)-4,7-diamino-2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1cccc([C@H]2C(C#N)=C(N)Oc3nc(SCc4ccccc4Cl)nc(N)c32)c1OC
InChIInChI=1S/C23H20ClN5O3S/c1-30-16-9-5-7-13(19(16)31-2)17-14(10-25)21(27)32-22-18(17)20(26)28-23(29-22)33-11-12-6-3-4-8-15(12)24/h3-9,17H,11,27H2,1-2H3,(H2,26,28,29)/t17-/m0/s1
InChIKeyOTHHXYPZDXGQAM-KRWDZBQOSA-N
MW481.97 g/mol
LogP4.24
Rot. Bonds6

About (5S)-4,7-diamino-2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile

(5S)-4,7-diamino-2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 42556460) has the molecular formula C23H20ClN5O3S and a molecular weight of 481.97 g/mol. Its IUPAC name is (5S)-4,7-diamino-2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5S)-4,7-diamino-2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID42556460
Molecular FormulaC23H20ClN5O3S
Molecular Weight481.97 g/mol
Exact Mass481.10
IUPAC Name(5S)-4,7-diamino-2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1cccc([C@H]2C(C#N)=C(N)Oc3nc(SCc4ccccc4Cl)nc(N)c32)c1OC
InChIInChI=1S/C23H20ClN5O3S/c1-30-16-9-5-7-13(19(16)31-2)17-14(10-25)21(27)32-22-18(17)20(26)28-23(29-22)33-11-12-6-3-4-8-15(12)24/h3-9,17H,11,27H2,1-2H3,(H2,26,28,29)/t17-/m0/s1
InChIKeyOTHHXYPZDXGQAM-KRWDZBQOSA-N
XLogP4.24
TPSA129.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.97
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-amino-4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 17368747
(1R)-3-amino-1-(2,3-dimethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 8613806
6-amino-4-(2,3-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3330478
6-amino-4-(2,3-dimethoxyphenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3353568
(4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1378092
methyl 2-[6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 648899
(5R)-4,7-diamino-5-phenyl-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 7298627
3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile
CID 162788079
ethyl 2-[(4R)-6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 1086189
ethyl (4R)-6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2-[(4-phenylquinazolin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate
CID 98157819
6-amino-3-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2944818
4-amino-6-(2,3-dimethoxyphenyl)-8-oxo-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile
CID 139224540

Frequently Asked Questions

What is the IUPAC name of (5S)-4,7-diamino-2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5S)-4,7-diamino-2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile (CID 42556460) is (5S)-4,7-diamino-2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5S)-4,7-diamino-2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5S)-4,7-diamino-2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile is COc1cccc([C@H]2C(C#N)=C(N)Oc3nc(SCc4ccccc4Cl)nc(N)c32)c1OC.
What is the InChIKey of (5S)-4,7-diamino-2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is OTHHXYPZDXGQAM-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20ClN5O3S/c1-30-16-9-5-7-13(19(16)31-2)17-14(10-25)21(27)32-22-18(17)20(26)28-23(29-22)33-11-12-6-3-4-8-15(12)24/h3-9,17H,11,27H2,1-2H3,(H2,26,28,29)/t17-/m0/s1.
What are the key properties of (5S)-4,7-diamino-2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
(5S)-4,7-diamino-2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 481.97 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4,7-diamino-2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 42556460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).