methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate

C20H21F2N5O2 — CID 71247646

IUPACmethyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate
SMILESCOC(=O)CC(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C1(C)CCC1
InChIInChI=1S/C20H21F2N5O2/c1-20(4-3-5-20)15(7-16(28)29-2)26-19-14(22)10-25-18(27-19)13-9-24-17-12(13)6-11(21)8-23-17/h6,8-10,15H,3-5,7H2,1-2H3,(H,23,24)(H,25,26,27)
InChIKeyOJNFIXPXLAQBCM-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.83
Rot. Bonds6

About methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate

methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate (PubChem CID 71247646) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate
PubChem CID71247646
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Namemethyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate
SMILESCOC(=O)CC(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C1(C)CCC1
InChIInChI=1S/C20H21F2N5O2/c1-20(4-3-5-20)15(7-16(28)29-2)26-19-14(22)10-25-18(27-19)13-9-24-17-12(13)6-11(21)8-23-17/h6,8-10,15H,3-5,7H2,1-2H3,(H,23,24)(H,25,26,27)
InChIKeyOJNFIXPXLAQBCM-UHFFFAOYSA-N
XLogP3.83
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate?
The IUPAC name of methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate (CID 71247646) is methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate.
What is the SMILES notation for methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate?
The canonical SMILES for methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate is COC(=O)CC(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C1(C)CCC1.
What is the InChIKey of methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate?
The InChIKey is OJNFIXPXLAQBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c1-20(4-3-5-20)15(7-16(28)29-2)26-19-14(22)10-25-18(27-19)13-9-24-17-12(13)6-11(21)8-23-17/h6,8-10,15H,3-5,7H2,1-2H3,(H,23,24)(H,25,26,27).
What are the key properties of methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate?
methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate has a molecular weight of 401.42 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate is sourced from PubChem (CID 71247646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).