4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpyrimidine-4,5,6-triamine;deuterio(iodo)methane;9-(2-morpholin-4-ylethyl)-6-(2-morpholin-4-ylethylamino)-2-phenyl-7H-purin-8-one

C46H67IN14O5 — CID 157168579

IUPAC4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpyrimidine-4,5,6-triamine;deuterio(iodo)methane;9-(2-morpholin-4-ylethyl)-6-(2-morpholin-4-ylethylamino)-2-phenyl-7H-purin-8-one
SMILESNc1c(NCCN2CCOCC2)nc(-c2ccccc2)nc1NCCN1CCOCC1.O=c1[nH]c2c(NCCN3CCOCC3)nc(-c3ccccc3)nc2n1CCN1CCOCC1.[2H]CI
InChIInChI=1S/C23H31N7O3.C22H33N7O2.CH3I/c31-23-25-19-21(24-6-7-28-10-14-32-15-11-28)26-20(18-4-2-1-3-5-18)27-22(19)30(23)9-8-29-12-16-33-17-13-29;23-19-21(24-6-8-28-10-14-30-15-11-28)26-20(18-4-2-1-3-5-18)27-22(19)25-7-9-29-12-16-31-17-13-29;1-2/h1-5H,6-17H2,(H,25,31)(H,24,26,27);1-5H,6-17,23H2,(H2,24,25,26,27);1H3/i;;1D
InChIKeyANEUHMGQVBZNGC-PRQZKWGPSA-N
MW1024.05 g/mol
LogP3.13
Rot. Bonds17

About 4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpyrimidine-4,5,6-triamine;deuterio(iodo)methane;9-(2-morpholin-4-ylethyl)-6-(2-morpholin-4-ylethylamino)-2-phenyl-7H-purin-8-one

4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpyrimidine-4,5,6-triamine;deuterio(iodo)methane;9-(2-morpholin-4-ylethyl)-6-(2-morpholin-4-ylethylamino)-2-phenyl-7H-purin-8-one (PubChem CID 157168579) has the molecular formula C46H67IN14O5 and a molecular weight of 1024.05 g/mol. Its IUPAC name is 4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpyrimidine-4,5,6-triamine;deuterio(iodo)methane;9-(2-morpholin-4-ylethyl)-6-(2-morpholin-4-ylethylamino)-2-phenyl-7H-purin-8-one.

Molecular Properties

Compound Name4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpyrimidine-4,5,6-triamine;deuterio(iodo)methane;9-(2-morpholin-4-ylethyl)-6-(2-morpholin-4-ylethylamino)-2-phenyl-7H-purin-8-one
PubChem CID157168579
Molecular FormulaC46H67IN14O5
Molecular Weight1024.05 g/mol
Exact Mass1023.45
IUPAC Name4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpyrimidine-4,5,6-triamine;deuterio(iodo)methane;9-(2-morpholin-4-ylethyl)-6-(2-morpholin-4-ylethylamino)-2-phenyl-7H-purin-8-one
SMILESNc1c(NCCN2CCOCC2)nc(-c2ccccc2)nc1NCCN1CCOCC1.O=c1[nH]c2c(NCCN3CCOCC3)nc(-c3ccccc3)nc2n1CCN1CCOCC1.[2H]CI
InChIInChI=1S/C23H31N7O3.C22H33N7O2.CH3I/c31-23-25-19-21(24-6-7-28-10-14-32-15-11-28)26-20(18-4-2-1-3-5-18)27-22(19)30(23)9-8-29-12-16-33-17-13-29;23-19-21(24-6-8-28-10-14-30-15-11-28)26-20(18-4-2-1-3-5-18)27-22(19)25-7-9-29-12-16-31-17-13-29;1-2/h1-5H,6-17H2,(H,25,31)(H,24,26,27);1-5H,6-17,23H2,(H2,24,25,26,27);1H3/i;;1D
InChIKeyANEUHMGQVBZNGC-PRQZKWGPSA-N
XLogP3.13
TPSA201.34 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.05
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpyrimidine-4,5,6-triamine;deuterio(iodo)methane;9-(2-morpholin-4-ylethyl)-6-(2-morpholin-4-ylethylamino)-2-phenyl-7H-purin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpyrimidine-4,5,6-triamine;deuterio(iodo)methane;9-(2-morpholin-4-ylethyl)-6-(2-morpholin-4-ylethylamino)-2-phenyl-7H-purin-8-one?
The IUPAC name of 4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpyrimidine-4,5,6-triamine;deuterio(iodo)methane;9-(2-morpholin-4-ylethyl)-6-(2-morpholin-4-ylethylamino)-2-phenyl-7H-purin-8-one (CID 157168579) is 4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpyrimidine-4,5,6-triamine;deuterio(iodo)methane;9-(2-morpholin-4-ylethyl)-6-(2-morpholin-4-ylethylamino)-2-phenyl-7H-purin-8-one.
What is the SMILES notation for 4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpyrimidine-4,5,6-triamine;deuterio(iodo)methane;9-(2-morpholin-4-ylethyl)-6-(2-morpholin-4-ylethylamino)-2-phenyl-7H-purin-8-one?
The canonical SMILES for 4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpyrimidine-4,5,6-triamine;deuterio(iodo)methane;9-(2-morpholin-4-ylethyl)-6-(2-morpholin-4-ylethylamino)-2-phenyl-7H-purin-8-one is Nc1c(NCCN2CCOCC2)nc(-c2ccccc2)nc1NCCN1CCOCC1.O=c1[nH]c2c(NCCN3CCOCC3)nc(-c3ccccc3)nc2n1CCN1CCOCC1.[2H]CI.
What is the InChIKey of 4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpyrimidine-4,5,6-triamine;deuterio(iodo)methane;9-(2-morpholin-4-ylethyl)-6-(2-morpholin-4-ylethylamino)-2-phenyl-7H-purin-8-one?
The InChIKey is ANEUHMGQVBZNGC-PRQZKWGPSA-N. The full InChI is InChI=1S/C23H31N7O3.C22H33N7O2.CH3I/c31-23-25-19-21(24-6-7-28-10-14-32-15-11-28)26-20(18-4-2-1-3-5-18)27-22(19)30(23)9-8-29-12-16-33-17-13-29;23-19-21(24-6-8-28-10-14-30-15-11-28)26-20(18-4-2-1-3-5-18)27-22(19)25-7-9-29-12-16-31-17-13-29;1-2/h1-5H,6-17H2,(H,25,31)(H,24,26,27);1-5H,6-17,23H2,(H2,24,25,26,27);1H3/i;;1D.
What are the key properties of 4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpyrimidine-4,5,6-triamine;deuterio(iodo)methane;9-(2-morpholin-4-ylethyl)-6-(2-morpholin-4-ylethylamino)-2-phenyl-7H-purin-8-one?
4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpyrimidine-4,5,6-triamine;deuterio(iodo)methane;9-(2-morpholin-4-ylethyl)-6-(2-morpholin-4-ylethylamino)-2-phenyl-7H-purin-8-one has a molecular weight of 1024.05 g/mol, XLogP of 3.13, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis(2-morpholin-4-ylethyl)-2-phenylpyrimidine-4,5,6-triamine;deuterio(iodo)methane;9-(2-morpholin-4-ylethyl)-6-(2-morpholin-4-ylethylamino)-2-phenyl-7H-purin-8-one is sourced from PubChem (CID 157168579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).