4-[4-[[(1R)-1-naphthalen-1-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol

C24H20N4O — CID 124504854

IUPAC4-[4-[[(1R)-1-naphthalen-1-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1cccc2ccccc12
InChIInChI=1S/C24H20N4O/c1-15(19-8-4-6-16-5-2-3-7-20(16)19)27-23-21-13-22(28-24(21)26-14-25-23)17-9-11-18(29)12-10-17/h2-15,29H,1H3,(H2,25,26,27,28)/t15-/m1/s1
InChIKeyXXNUFRHVPZASID-OAHLLOKOSA-N
MW380.45 g/mol
LogP5.66
Rot. Bonds4

About 4-[4-[[(1R)-1-naphthalen-1-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol

4-[4-[[(1R)-1-naphthalen-1-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol (PubChem CID 124504854) has the molecular formula C24H20N4O and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-naphthalen-1-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol.

Molecular Properties

Compound Name4-[4-[[(1R)-1-naphthalen-1-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol
PubChem CID124504854
Molecular FormulaC24H20N4O
Molecular Weight380.45 g/mol
Exact Mass380.16
IUPAC Name4-[4-[[(1R)-1-naphthalen-1-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1cccc2ccccc12
InChIInChI=1S/C24H20N4O/c1-15(19-8-4-6-16-5-2-3-7-20(16)19)27-23-21-13-22(28-24(21)26-14-25-23)17-9-11-18(29)12-10-17/h2-15,29H,1H3,(H2,25,26,27,28)/t15-/m1/s1
InChIKeyXXNUFRHVPZASID-OAHLLOKOSA-N
XLogP5.66
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.66
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-naphthalen-1-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol?
The IUPAC name of 4-[4-[[(1R)-1-naphthalen-1-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol (CID 124504854) is 4-[4-[[(1R)-1-naphthalen-1-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol.
What is the SMILES notation for 4-[4-[[(1R)-1-naphthalen-1-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol?
The canonical SMILES for 4-[4-[[(1R)-1-naphthalen-1-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol is C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1cccc2ccccc12.
What is the InChIKey of 4-[4-[[(1R)-1-naphthalen-1-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol?
The InChIKey is XXNUFRHVPZASID-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H20N4O/c1-15(19-8-4-6-16-5-2-3-7-20(16)19)27-23-21-13-22(28-24(21)26-14-25-23)17-9-11-18(29)12-10-17/h2-15,29H,1H3,(H2,25,26,27,28)/t15-/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-naphthalen-1-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol?
4-[4-[[(1R)-1-naphthalen-1-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol has a molecular weight of 380.45 g/mol, XLogP of 5.66, 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-naphthalen-1-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol is sourced from PubChem (CID 124504854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).