propan-2-yl 4-[[7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate

C26H30FN5O3 — CID 58017038

IUPACpropan-2-yl 4-[[7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(-c3cccn3C)cc2F)CC1
InChIInChI=1S/C26H30FN5O3/c1-17(2)34-26(33)31-12-8-19(9-13-31)35-25-20-10-14-32(24(20)28-16-29-25)23-7-6-18(15-21(23)27)22-5-4-11-30(22)3/h4-7,11,15-17,19H,8-10,12-14H2,1-3H3
InChIKeyCBBJTAPLBBGMKR-UHFFFAOYSA-N
MW479.56 g/mol
LogP4.70
Rot. Bonds5

About propan-2-yl 4-[[7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate

propan-2-yl 4-[[7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (PubChem CID 58017038) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is propan-2-yl 4-[[7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
PubChem CID58017038
Molecular FormulaC26H30FN5O3
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC Namepropan-2-yl 4-[[7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(-c3cccn3C)cc2F)CC1
InChIInChI=1S/C26H30FN5O3/c1-17(2)34-26(33)31-12-8-19(9-13-31)35-25-20-10-14-32(24(20)28-16-29-25)23-7-6-18(15-21(23)27)22-5-4-11-30(22)3/h4-7,11,15-17,19H,8-10,12-14H2,1-3H3
InChIKeyCBBJTAPLBBGMKR-UHFFFAOYSA-N
XLogP4.70
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 4-[[7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (CID 58017038) is propan-2-yl 4-[[7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(-c3cccn3C)cc2F)CC1.
What is the InChIKey of propan-2-yl 4-[[7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The InChIKey is CBBJTAPLBBGMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-17(2)34-26(33)31-12-8-19(9-13-31)35-25-20-10-14-32(24(20)28-16-29-25)23-7-6-18(15-21(23)27)22-5-4-11-30(22)3/h4-7,11,15-17,19H,8-10,12-14H2,1-3H3.
What are the key properties of propan-2-yl 4-[[7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
propan-2-yl 4-[[7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 58017038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).