5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-2-carboxylic acid;propane-2,2-diol

C27H34N6O7 — CID 163256835

IUPAC5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-2-carboxylic acid;propane-2,2-diol
SMILESCC(C)(O)O.COc1ccc(CNc2ncnc3c2c(-c2ccn(C)n2)cn3C2CCC(C(=O)O)O2)c(OC)c1
InChIInChI=1S/C24H26N6O5.C3H8O2/c1-29-9-8-17(28-29)16-12-30(20-7-6-18(35-20)24(31)32)23-21(16)22(26-13-27-23)25-11-14-4-5-15(33-2)10-19(14)34-3;1-3(2,4)5/h4-5,8-10,12-13,18,20H,6-7,11H2,1-3H3,(H,31,32)(H,25,26,27);4-5H,1-2H3
InChIKeyFZMVKWFDTQYPCQ-UHFFFAOYSA-N
MW554.60 g/mol
LogP2.93
Rot. Bonds8

About 5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-2-carboxylic acid;propane-2,2-diol

5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-2-carboxylic acid;propane-2,2-diol (PubChem CID 163256835) has the molecular formula C27H34N6O7 and a molecular weight of 554.60 g/mol. Its IUPAC name is 5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-2-carboxylic acid;propane-2,2-diol.

Molecular Properties

Compound Name5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-2-carboxylic acid;propane-2,2-diol
PubChem CID163256835
Molecular FormulaC27H34N6O7
Molecular Weight554.60 g/mol
Exact Mass554.25
IUPAC Name5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-2-carboxylic acid;propane-2,2-diol
SMILESCC(C)(O)O.COc1ccc(CNc2ncnc3c2c(-c2ccn(C)n2)cn3C2CCC(C(=O)O)O2)c(OC)c1
InChIInChI=1S/C24H26N6O5.C3H8O2/c1-29-9-8-17(28-29)16-12-30(20-7-6-18(35-20)24(31)32)23-21(16)22(26-13-27-23)25-11-14-4-5-15(33-2)10-19(14)34-3;1-3(2,4)5/h4-5,8-10,12-13,18,20H,6-7,11H2,1-3H3,(H,31,32)(H,25,26,27);4-5H,1-2H3
InChIKeyFZMVKWFDTQYPCQ-UHFFFAOYSA-N
XLogP2.93
TPSA166.01 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-2-carboxylic acid;propane-2,2-diol?
The IUPAC name of 5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-2-carboxylic acid;propane-2,2-diol (CID 163256835) is 5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-2-carboxylic acid;propane-2,2-diol.
What is the SMILES notation for 5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-2-carboxylic acid;propane-2,2-diol?
The canonical SMILES for 5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-2-carboxylic acid;propane-2,2-diol is CC(C)(O)O.COc1ccc(CNc2ncnc3c2c(-c2ccn(C)n2)cn3C2CCC(C(=O)O)O2)c(OC)c1.
What is the InChIKey of 5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-2-carboxylic acid;propane-2,2-diol?
The InChIKey is FZMVKWFDTQYPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O5.C3H8O2/c1-29-9-8-17(28-29)16-12-30(20-7-6-18(35-20)24(31)32)23-21(16)22(26-13-27-23)25-11-14-4-5-15(33-2)10-19(14)34-3;1-3(2,4)5/h4-5,8-10,12-13,18,20H,6-7,11H2,1-3H3,(H,31,32)(H,25,26,27);4-5H,1-2H3.
What are the key properties of 5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-2-carboxylic acid;propane-2,2-diol?
5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-2-carboxylic acid;propane-2,2-diol has a molecular weight of 554.60 g/mol, XLogP of 2.93, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-2-carboxylic acid;propane-2,2-diol is sourced from PubChem (CID 163256835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).