4-[5-[(1S,4S)-5-(2-phenoxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine

C33H35N7O — CID 68906135

IUPAC4-[5-[(1S,4S)-5-(2-phenoxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
SMILESCC(CN1C[C@@H]2C[C@H]1CN2c1nc(-c2ccnc(N[C@@H](C)c3ccccc3)c2)cc2nccn12)Oc1ccccc1
InChIInChI=1S/C33H35N7O/c1-23(41-29-11-7-4-8-12-29)20-38-21-28-18-27(38)22-40(28)33-37-30(19-32-35-15-16-39(32)33)26-13-14-34-31(17-26)36-24(2)25-9-5-3-6-10-25/h3-17,19,23-24,27-28H,18,20-22H2,1-2H3,(H,34,36)/t23?,24-,27-,28-/m0/s1
InChIKeyHUSCFUXDGASTLI-YDIPPGQESA-N
MW545.69 g/mol
LogP5.69
Rot. Bonds9

About 4-[5-[(1S,4S)-5-(2-phenoxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine

4-[5-[(1S,4S)-5-(2-phenoxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine (PubChem CID 68906135) has the molecular formula C33H35N7O and a molecular weight of 545.69 g/mol. Its IUPAC name is 4-[5-[(1S,4S)-5-(2-phenoxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[5-[(1S,4S)-5-(2-phenoxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
PubChem CID68906135
Molecular FormulaC33H35N7O
Molecular Weight545.69 g/mol
Exact Mass545.29
IUPAC Name4-[5-[(1S,4S)-5-(2-phenoxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
SMILESCC(CN1C[C@@H]2C[C@H]1CN2c1nc(-c2ccnc(N[C@@H](C)c3ccccc3)c2)cc2nccn12)Oc1ccccc1
InChIInChI=1S/C33H35N7O/c1-23(41-29-11-7-4-8-12-29)20-38-21-28-18-27(38)22-40(28)33-37-30(19-32-35-15-16-39(32)33)26-13-14-34-31(17-26)36-24(2)25-9-5-3-6-10-25/h3-17,19,23-24,27-28H,18,20-22H2,1-2H3,(H,34,36)/t23?,24-,27-,28-/m0/s1
InChIKeyHUSCFUXDGASTLI-YDIPPGQESA-N
XLogP5.69
TPSA70.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[5-[(1S,4S)-5-(2-phenoxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S,4S)-5-(2-phenoxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The IUPAC name of 4-[5-[(1S,4S)-5-(2-phenoxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine (CID 68906135) is 4-[5-[(1S,4S)-5-(2-phenoxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine.
What is the SMILES notation for 4-[5-[(1S,4S)-5-(2-phenoxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The canonical SMILES for 4-[5-[(1S,4S)-5-(2-phenoxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine is CC(CN1C[C@@H]2C[C@H]1CN2c1nc(-c2ccnc(N[C@@H](C)c3ccccc3)c2)cc2nccn12)Oc1ccccc1.
What is the InChIKey of 4-[5-[(1S,4S)-5-(2-phenoxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The InChIKey is HUSCFUXDGASTLI-YDIPPGQESA-N. The full InChI is InChI=1S/C33H35N7O/c1-23(41-29-11-7-4-8-12-29)20-38-21-28-18-27(38)22-40(28)33-37-30(19-32-35-15-16-39(32)33)26-13-14-34-31(17-26)36-24(2)25-9-5-3-6-10-25/h3-17,19,23-24,27-28H,18,20-22H2,1-2H3,(H,34,36)/t23?,24-,27-,28-/m0/s1.
What are the key properties of 4-[5-[(1S,4S)-5-(2-phenoxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
4-[5-[(1S,4S)-5-(2-phenoxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine has a molecular weight of 545.69 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S,4S)-5-(2-phenoxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine is sourced from PubChem (CID 68906135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).