1-chloro-3-[(1S)-1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-methyl-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine

C23H22Cl3N5O — CID 164714245

IUPAC1-chloro-3-[(1S)-1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-methyl-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine
SMILESCc1c(Cl)cc([C@H](C)c2nc(Cl)c3c(N)nccn23)c(OC(C)C)c1-c1ccc(Cl)nc1
InChIInChI=1S/C23H22Cl3N5O/c1-11(2)32-20-15(9-16(24)13(4)18(20)14-5-6-17(25)29-10-14)12(3)23-30-21(26)19-22(27)28-7-8-31(19)23/h5-12H,1-4H3,(H2,27,28)/t12-/m0/s1
InChIKeyRHDUPPLBKUIMPR-LBPRGKRZSA-N
MW490.82 g/mol
LogP6.58
Rot. Bonds5

About 1-chloro-3-[(1S)-1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-methyl-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine

1-chloro-3-[(1S)-1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-methyl-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine (PubChem CID 164714245) has the molecular formula C23H22Cl3N5O and a molecular weight of 490.82 g/mol. Its IUPAC name is 1-chloro-3-[(1S)-1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-methyl-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name1-chloro-3-[(1S)-1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-methyl-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine
PubChem CID164714245
Molecular FormulaC23H22Cl3N5O
Molecular Weight490.82 g/mol
Exact Mass489.09
IUPAC Name1-chloro-3-[(1S)-1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-methyl-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine
SMILESCc1c(Cl)cc([C@H](C)c2nc(Cl)c3c(N)nccn23)c(OC(C)C)c1-c1ccc(Cl)nc1
InChIInChI=1S/C23H22Cl3N5O/c1-11(2)32-20-15(9-16(24)13(4)18(20)14-5-6-17(25)29-10-14)12(3)23-30-21(26)19-22(27)28-7-8-31(19)23/h5-12H,1-4H3,(H2,27,28)/t12-/m0/s1
InChIKeyRHDUPPLBKUIMPR-LBPRGKRZSA-N
XLogP6.58
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.82
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(1S)-1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-methyl-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 1-chloro-3-[(1S)-1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-methyl-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine (CID 164714245) is 1-chloro-3-[(1S)-1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-methyl-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 1-chloro-3-[(1S)-1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-methyl-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 1-chloro-3-[(1S)-1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-methyl-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine is Cc1c(Cl)cc([C@H](C)c2nc(Cl)c3c(N)nccn23)c(OC(C)C)c1-c1ccc(Cl)nc1.
What is the InChIKey of 1-chloro-3-[(1S)-1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-methyl-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is RHDUPPLBKUIMPR-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H22Cl3N5O/c1-11(2)32-20-15(9-16(24)13(4)18(20)14-5-6-17(25)29-10-14)12(3)23-30-21(26)19-22(27)28-7-8-31(19)23/h5-12H,1-4H3,(H2,27,28)/t12-/m0/s1.
What are the key properties of 1-chloro-3-[(1S)-1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-methyl-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine?
1-chloro-3-[(1S)-1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-methyl-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 490.82 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(1S)-1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-methyl-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 164714245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).