2-[[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C19H23N5O4 — CID 139538518

IUPAC2-[[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2C1OC(C(O)c2ccnc(N(C)C)c2)C(O)C1O
InChIInChI=1S/C19H23N5O4/c1-10-12-5-7-24(18(12)22-9-21-10)19-16(27)15(26)17(28-19)14(25)11-4-6-20-13(8-11)23(2)3/h4-9,14-17,19,25-27H,1-3H3
InChIKeyJJSRCFYJJKHXSP-UHFFFAOYSA-N
MW385.42 g/mol
LogP0.55
Rot. Bonds4

About 2-[[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

2-[[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 139538518) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID139538518
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name2-[[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2C1OC(C(O)c2ccnc(N(C)C)c2)C(O)C1O
InChIInChI=1S/C19H23N5O4/c1-10-12-5-7-24(18(12)22-9-21-10)19-16(27)15(26)17(28-19)14(25)11-4-6-20-13(8-11)23(2)3/h4-9,14-17,19,25-27H,1-3H3
InChIKeyJJSRCFYJJKHXSP-UHFFFAOYSA-N
XLogP0.55
TPSA116.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of 2-[[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 139538518) is 2-[[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for 2-[[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for 2-[[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2C1OC(C(O)c2ccnc(N(C)C)c2)C(O)C1O.
What is the InChIKey of 2-[[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is JJSRCFYJJKHXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-10-12-5-7-24(18(12)22-9-21-10)19-16(27)15(26)17(28-19)14(25)11-4-6-20-13(8-11)23(2)3/h4-9,14-17,19,25-27H,1-3H3.
What are the key properties of 2-[[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
2-[[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 385.42 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 139538518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).