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

C32H33N7O — CID 68905909

IUPAC4-[5-[(1S,4S)-5-(2-phenoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
SMILESC[C@H](Nc1cc(-c2cc3nccn3c(N3C[C@@H]4C[C@H]3CN4CCOc3ccccc3)n2)ccn1)c1ccccc1
InChIInChI=1S/C32H33N7O/c1-23(24-8-4-2-5-9-24)35-30-18-25(12-13-33-30)29-20-31-34-14-15-38(31)32(36-29)39-22-26-19-27(39)21-37(26)16-17-40-28-10-6-3-7-11-28/h2-15,18,20,23,26-27H,16-17,19,21-22H2,1H3,(H,33,35)/t23-,26-,27-/m0/s1
InChIKeyBBLOJEWCGIQPDH-YGPDHOBYSA-N
MW531.66 g/mol
LogP5.31
Rot. Bonds9

About 4-[5-[(1S,4S)-5-(2-phenoxyethyl)-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-phenoxyethyl)-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 68905909) has the molecular formula C32H33N7O and a molecular weight of 531.66 g/mol. Its IUPAC name is 4-[5-[(1S,4S)-5-(2-phenoxyethyl)-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-phenoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
PubChem CID68905909
Molecular FormulaC32H33N7O
Molecular Weight531.66 g/mol
Exact Mass531.27
IUPAC Name4-[5-[(1S,4S)-5-(2-phenoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
SMILESC[C@H](Nc1cc(-c2cc3nccn3c(N3C[C@@H]4C[C@H]3CN4CCOc3ccccc3)n2)ccn1)c1ccccc1
InChIInChI=1S/C32H33N7O/c1-23(24-8-4-2-5-9-24)35-30-18-25(12-13-33-30)29-20-31-34-14-15-38(31)32(36-29)39-22-26-19-27(39)21-37(26)16-17-40-28-10-6-3-7-11-28/h2-15,18,20,23,26-27H,16-17,19,21-22H2,1H3,(H,33,35)/t23-,26-,27-/m0/s1
InChIKeyBBLOJEWCGIQPDH-YGPDHOBYSA-N
XLogP5.31
TPSA70.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[5-[(1S,4S)-5-(2-phenoxyethyl)-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-phenoxyethyl)-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-phenoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine (CID 68905909) is 4-[5-[(1S,4S)-5-(2-phenoxyethyl)-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-phenoxyethyl)-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-phenoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine is C[C@H](Nc1cc(-c2cc3nccn3c(N3C[C@@H]4C[C@H]3CN4CCOc3ccccc3)n2)ccn1)c1ccccc1.
What is the InChIKey of 4-[5-[(1S,4S)-5-(2-phenoxyethyl)-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 BBLOJEWCGIQPDH-YGPDHOBYSA-N. The full InChI is InChI=1S/C32H33N7O/c1-23(24-8-4-2-5-9-24)35-30-18-25(12-13-33-30)29-20-31-34-14-15-38(31)32(36-29)39-22-26-19-27(39)21-37(26)16-17-40-28-10-6-3-7-11-28/h2-15,18,20,23,26-27H,16-17,19,21-22H2,1H3,(H,33,35)/t23-,26-,27-/m0/s1.
What are the key properties of 4-[5-[(1S,4S)-5-(2-phenoxyethyl)-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-phenoxyethyl)-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 531.66 g/mol, XLogP of 5.31, 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-phenoxyethyl)-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 68905909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).