(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(propylamino)-2-(3-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-2-carboxamide

C22H25N9O4 — CID 155374849

IUPAC(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(propylamino)-2-(3-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-2-carboxamide
SMILESCCCNc1nc(-n2ccc(-c3ccccn3)n2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H25N9O4/c1-3-8-25-18-14-19(30(11-26-14)21-16(33)15(32)17(35-21)20(34)23-2)28-22(27-18)31-10-7-13(29-31)12-6-4-5-9-24-12/h4-7,9-11,15-17,21,32-33H,3,8H2,1-2H3,(H,23,34)(H,25,27,28)/t15-,16+,17-,21+/m0/s1
InChIKeyFMTNWOPBUSMKMJ-GRXQJBFDSA-N
MW479.50 g/mol
LogP0.26
Rot. Bonds7

About (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(propylamino)-2-(3-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-2-carboxamide

(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(propylamino)-2-(3-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-2-carboxamide (PubChem CID 155374849) has the molecular formula C22H25N9O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(propylamino)-2-(3-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(propylamino)-2-(3-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-2-carboxamide
PubChem CID155374849
Molecular FormulaC22H25N9O4
Molecular Weight479.50 g/mol
Exact Mass479.20
IUPAC Name(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(propylamino)-2-(3-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-2-carboxamide
SMILESCCCNc1nc(-n2ccc(-c3ccccn3)n2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H25N9O4/c1-3-8-25-18-14-19(30(11-26-14)21-16(33)15(32)17(35-21)20(34)23-2)28-22(27-18)31-10-7-13(29-31)12-6-4-5-9-24-12/h4-7,9-11,15-17,21,32-33H,3,8H2,1-2H3,(H,23,34)(H,25,27,28)/t15-,16+,17-,21+/m0/s1
InChIKeyFMTNWOPBUSMKMJ-GRXQJBFDSA-N
XLogP0.26
TPSA165.13 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

(2S,3S,4R)-5-[6-(ethylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 163963408
(2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[4-(2-methoxyethyl)triazol-1-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide
CID 155374836
(2S,3S,4R,5R)-5-[6-(cyclobutylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 155369623
(3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(triazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 155374699
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562598
(2S,3S,4R,5R)-5-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 162676871
(3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-(propylamino)-2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 155374866
(3S,4R)-3,4-dihydroxy-5-[2-[1-(3-methoxyphenyl)triazol-4-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide
CID 163992984
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153024
(3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 163805288
(2S,3S,4R,5R)-5-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 58085640
(2S)-3,4-dihydroxy-N-methyl-5-[2-pyridin-3-yl-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide
CID 175465231

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(propylamino)-2-(3-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(propylamino)-2-(3-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-2-carboxamide (CID 155374849) is (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(propylamino)-2-(3-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(propylamino)-2-(3-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(propylamino)-2-(3-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-2-carboxamide is CCCNc1nc(-n2ccc(-c3ccccn3)n2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(propylamino)-2-(3-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-2-carboxamide?
The InChIKey is FMTNWOPBUSMKMJ-GRXQJBFDSA-N. The full InChI is InChI=1S/C22H25N9O4/c1-3-8-25-18-14-19(30(11-26-14)21-16(33)15(32)17(35-21)20(34)23-2)28-22(27-18)31-10-7-13(29-31)12-6-4-5-9-24-12/h4-7,9-11,15-17,21,32-33H,3,8H2,1-2H3,(H,23,34)(H,25,27,28)/t15-,16+,17-,21+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(propylamino)-2-(3-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-2-carboxamide?
(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(propylamino)-2-(3-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-2-carboxamide has a molecular weight of 479.50 g/mol, XLogP of 0.26, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(propylamino)-2-(3-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-2-carboxamide is sourced from PubChem (CID 155374849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).