1-[3-(4,6-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea

C19H24FN7O3 — CID 163250731

IUPAC1-[3-(4,6-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea
SMILESCOc1ncnc(OC)c1-c1c[nH]c2nc(NC(=O)NCC(F)CN(C)C)ccc12
InChIInChI=1S/C19H24FN7O3/c1-27(2)9-11(20)7-22-19(28)26-14-6-5-12-13(8-21-16(12)25-14)15-17(29-3)23-10-24-18(15)30-4/h5-6,8,10-11H,7,9H2,1-4H3,(H3,21,22,25,26,28)
InChIKeyFGIHOEJXRVOCCG-UHFFFAOYSA-N
MW417.45 g/mol
LogP2.06
Rot. Bonds8

About 1-[3-(4,6-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea

1-[3-(4,6-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea (PubChem CID 163250731) has the molecular formula C19H24FN7O3 and a molecular weight of 417.45 g/mol. Its IUPAC name is 1-[3-(4,6-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea.

Molecular Properties

Compound Name1-[3-(4,6-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea
PubChem CID163250731
Molecular FormulaC19H24FN7O3
Molecular Weight417.45 g/mol
Exact Mass417.19
IUPAC Name1-[3-(4,6-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea
SMILESCOc1ncnc(OC)c1-c1c[nH]c2nc(NC(=O)NCC(F)CN(C)C)ccc12
InChIInChI=1S/C19H24FN7O3/c1-27(2)9-11(20)7-22-19(28)26-14-6-5-12-13(8-21-16(12)25-14)15-17(29-3)23-10-24-18(15)30-4/h5-6,8,10-11H,7,9H2,1-4H3,(H3,21,22,25,26,28)
InChIKeyFGIHOEJXRVOCCG-UHFFFAOYSA-N
XLogP2.06
TPSA117.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,6-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea?
The IUPAC name of 1-[3-(4,6-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea (CID 163250731) is 1-[3-(4,6-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea.
What is the SMILES notation for 1-[3-(4,6-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea?
The canonical SMILES for 1-[3-(4,6-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea is COc1ncnc(OC)c1-c1c[nH]c2nc(NC(=O)NCC(F)CN(C)C)ccc12.
What is the InChIKey of 1-[3-(4,6-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea?
The InChIKey is FGIHOEJXRVOCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN7O3/c1-27(2)9-11(20)7-22-19(28)26-14-6-5-12-13(8-21-16(12)25-14)15-17(29-3)23-10-24-18(15)30-4/h5-6,8,10-11H,7,9H2,1-4H3,(H3,21,22,25,26,28).
What are the key properties of 1-[3-(4,6-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea?
1-[3-(4,6-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea has a molecular weight of 417.45 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,6-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea is sourced from PubChem (CID 163250731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).