N-[(1R)-1-phenylethyl]-6-[4-(2-piperidin-1-ylethylamino)phenyl]furo[2,3-d]pyrimidin-4-amine

C27H31N5O — CID 134136269

IUPACN-[(1R)-1-phenylethyl]-6-[4-(2-piperidin-1-ylethylamino)phenyl]furo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1ncnc2oc(-c3ccc(NCCN4CCCCC4)cc3)cc12)c1ccccc1
InChIInChI=1S/C27H31N5O/c1-20(21-8-4-2-5-9-21)31-26-24-18-25(33-27(24)30-19-29-26)22-10-12-23(13-11-22)28-14-17-32-15-6-3-7-16-32/h2,4-5,8-13,18-20,28H,3,6-7,14-17H2,1H3,(H,29,30,31)/t20-/m1/s1
InChIKeyWXPVUXPDOICCSW-HXUWFJFHSA-N
MW441.58 g/mol
LogP5.96
Rot. Bonds8

About N-[(1R)-1-phenylethyl]-6-[4-(2-piperidin-1-ylethylamino)phenyl]furo[2,3-d]pyrimidin-4-amine

N-[(1R)-1-phenylethyl]-6-[4-(2-piperidin-1-ylethylamino)phenyl]furo[2,3-d]pyrimidin-4-amine (PubChem CID 134136269) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[(1R)-1-phenylethyl]-6-[4-(2-piperidin-1-ylethylamino)phenyl]furo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-phenylethyl]-6-[4-(2-piperidin-1-ylethylamino)phenyl]furo[2,3-d]pyrimidin-4-amine
PubChem CID134136269
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC NameN-[(1R)-1-phenylethyl]-6-[4-(2-piperidin-1-ylethylamino)phenyl]furo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1ncnc2oc(-c3ccc(NCCN4CCCCC4)cc3)cc12)c1ccccc1
InChIInChI=1S/C27H31N5O/c1-20(21-8-4-2-5-9-21)31-26-24-18-25(33-27(24)30-19-29-26)22-10-12-23(13-11-22)28-14-17-32-15-6-3-7-16-32/h2,4-5,8-13,18-20,28H,3,6-7,14-17H2,1H3,(H,29,30,31)/t20-/m1/s1
InChIKeyWXPVUXPDOICCSW-HXUWFJFHSA-N
XLogP5.96
TPSA66.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-phenylethyl]-6-[4-(2-piperidin-1-ylethylamino)phenyl]furo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R)-1-phenylethyl]-6-[4-(2-piperidin-1-ylethylamino)phenyl]furo[2,3-d]pyrimidin-4-amine (CID 134136269) is N-[(1R)-1-phenylethyl]-6-[4-(2-piperidin-1-ylethylamino)phenyl]furo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-phenylethyl]-6-[4-(2-piperidin-1-ylethylamino)phenyl]furo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-phenylethyl]-6-[4-(2-piperidin-1-ylethylamino)phenyl]furo[2,3-d]pyrimidin-4-amine is C[C@@H](Nc1ncnc2oc(-c3ccc(NCCN4CCCCC4)cc3)cc12)c1ccccc1.
What is the InChIKey of N-[(1R)-1-phenylethyl]-6-[4-(2-piperidin-1-ylethylamino)phenyl]furo[2,3-d]pyrimidin-4-amine?
The InChIKey is WXPVUXPDOICCSW-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H31N5O/c1-20(21-8-4-2-5-9-21)31-26-24-18-25(33-27(24)30-19-29-26)22-10-12-23(13-11-22)28-14-17-32-15-6-3-7-16-32/h2,4-5,8-13,18-20,28H,3,6-7,14-17H2,1H3,(H,29,30,31)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-phenylethyl]-6-[4-(2-piperidin-1-ylethylamino)phenyl]furo[2,3-d]pyrimidin-4-amine?
N-[(1R)-1-phenylethyl]-6-[4-(2-piperidin-1-ylethylamino)phenyl]furo[2,3-d]pyrimidin-4-amine has a molecular weight of 441.58 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-phenylethyl]-6-[4-(2-piperidin-1-ylethylamino)phenyl]furo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134136269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).