4-[4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide

C20H18BrFN4O — CID 56934979

IUPAC4-[4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide
SMILESBr.C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1cccc(F)c1
InChIInChI=1S/C20H17FN4O.BrH/c1-12(14-3-2-4-15(21)9-14)24-19-17-10-18(25-20(17)23-11-22-19)13-5-7-16(26)8-6-13;/h2-12,26H,1H3,(H2,22,23,24,25);1H/t12-;/m1./s1
InChIKeySQGRVSCUPCHODW-UTONKHPSSA-N
MW429.29 g/mol
LogP5.22
Rot. Bonds4

About 4-[4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide

4-[4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide (PubChem CID 56934979) has the molecular formula C20H18BrFN4O and a molecular weight of 429.29 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide.

Molecular Properties

Compound Name4-[4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide
PubChem CID56934979
Molecular FormulaC20H18BrFN4O
Molecular Weight429.29 g/mol
Exact Mass428.06
IUPAC Name4-[4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide
SMILESBr.C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1cccc(F)c1
InChIInChI=1S/C20H17FN4O.BrH/c1-12(14-3-2-4-15(21)9-14)24-19-17-10-18(25-20(17)23-11-22-19)13-5-7-16(26)8-6-13;/h2-12,26H,1H3,(H2,22,23,24,25);1H/t12-;/m1./s1
InChIKeySQGRVSCUPCHODW-UTONKHPSSA-N
XLogP5.22
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.29
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide?
The IUPAC name of 4-[4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide (CID 56934979) is 4-[4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide.
What is the SMILES notation for 4-[4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide?
The canonical SMILES for 4-[4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide is Br.C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1cccc(F)c1.
What is the InChIKey of 4-[4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide?
The InChIKey is SQGRVSCUPCHODW-UTONKHPSSA-N. The full InChI is InChI=1S/C20H17FN4O.BrH/c1-12(14-3-2-4-15(21)9-14)24-19-17-10-18(25-20(17)23-11-22-19)13-5-7-16(26)8-6-13;/h2-12,26H,1H3,(H2,22,23,24,25);1H/t12-;/m1./s1.
What are the key properties of 4-[4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide?
4-[4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide has a molecular weight of 429.29 g/mol, XLogP of 5.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide is sourced from PubChem (CID 56934979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).