2,3-bis(4-bromophenoxy)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]-N'-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpteridin-6-yl]butanediamide

C42H44Br2N14O4 — CID 87953014

IUPAC2,3-bis(4-bromophenoxy)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]-N'-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpteridin-6-yl]butanediamide
SMILESCc1nc(N2CCC(N(C)C)CC2)nc2ncc(NC(=O)C(Oc3ccc(Br)cc3)C(Oc3ccc(Br)cc3)C(=O)Nc3cnc4nc(N5CC6CC5CN6)nc(C)c4n3)nc12
InChIInChI=1S/C42H44Br2N14O4/c1-22-33-37(54-41(48-22)57-15-13-27(14-16-57)56(3)4)46-19-31(50-33)52-39(59)35(61-29-9-5-24(43)6-10-29)36(62-30-11-7-25(44)8-12-30)40(60)53-32-20-47-38-34(51-32)23(2)49-42(55-38)58-21-26-17-28(58)18-45-26/h5-12,19-20,26-28,35-36,45H,13-18,21H2,1-4H3,(H,50,52,59)(H,51,53,60)
InChIKeyQIDVRLQKIVZPAF-UHFFFAOYSA-N
MW968.72 g/mol
LogP4.85
Rot. Bonds12

About 2,3-bis(4-bromophenoxy)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]-N'-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpteridin-6-yl]butanediamide

2,3-bis(4-bromophenoxy)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]-N'-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpteridin-6-yl]butanediamide (PubChem CID 87953014) has the molecular formula C42H44Br2N14O4 and a molecular weight of 968.72 g/mol. Its IUPAC name is 2,3-bis(4-bromophenoxy)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]-N'-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpteridin-6-yl]butanediamide.

Molecular Properties

Compound Name2,3-bis(4-bromophenoxy)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]-N'-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpteridin-6-yl]butanediamide
PubChem CID87953014
Molecular FormulaC42H44Br2N14O4
Molecular Weight968.72 g/mol
Exact Mass966.20
IUPAC Name2,3-bis(4-bromophenoxy)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]-N'-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpteridin-6-yl]butanediamide
SMILESCc1nc(N2CCC(N(C)C)CC2)nc2ncc(NC(=O)C(Oc3ccc(Br)cc3)C(Oc3ccc(Br)cc3)C(=O)Nc3cnc4nc(N5CC6CC5CN6)nc(C)c4n3)nc12
InChIInChI=1S/C42H44Br2N14O4/c1-22-33-37(54-41(48-22)57-15-13-27(14-16-57)56(3)4)46-19-31(50-33)52-39(59)35(61-29-9-5-24(43)6-10-29)36(62-30-11-7-25(44)8-12-30)40(60)53-32-20-47-38-34(51-32)23(2)49-42(55-38)58-21-26-17-28(58)18-45-26/h5-12,19-20,26-28,35-36,45H,13-18,21H2,1-4H3,(H,50,52,59)(H,51,53,60)
InChIKeyQIDVRLQKIVZPAF-UHFFFAOYSA-N
XLogP4.85
TPSA201.53 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.72
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 2,3-bis(4-bromophenoxy)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]-N'-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpteridin-6-yl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-bromophenoxy)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]-N'-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpteridin-6-yl]butanediamide?
The IUPAC name of 2,3-bis(4-bromophenoxy)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]-N'-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpteridin-6-yl]butanediamide (CID 87953014) is 2,3-bis(4-bromophenoxy)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]-N'-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpteridin-6-yl]butanediamide.
What is the SMILES notation for 2,3-bis(4-bromophenoxy)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]-N'-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpteridin-6-yl]butanediamide?
The canonical SMILES for 2,3-bis(4-bromophenoxy)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]-N'-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpteridin-6-yl]butanediamide is Cc1nc(N2CCC(N(C)C)CC2)nc2ncc(NC(=O)C(Oc3ccc(Br)cc3)C(Oc3ccc(Br)cc3)C(=O)Nc3cnc4nc(N5CC6CC5CN6)nc(C)c4n3)nc12.
What is the InChIKey of 2,3-bis(4-bromophenoxy)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]-N'-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpteridin-6-yl]butanediamide?
The InChIKey is QIDVRLQKIVZPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44Br2N14O4/c1-22-33-37(54-41(48-22)57-15-13-27(14-16-57)56(3)4)46-19-31(50-33)52-39(59)35(61-29-9-5-24(43)6-10-29)36(62-30-11-7-25(44)8-12-30)40(60)53-32-20-47-38-34(51-32)23(2)49-42(55-38)58-21-26-17-28(58)18-45-26/h5-12,19-20,26-28,35-36,45H,13-18,21H2,1-4H3,(H,50,52,59)(H,51,53,60).
What are the key properties of 2,3-bis(4-bromophenoxy)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]-N'-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpteridin-6-yl]butanediamide?
2,3-bis(4-bromophenoxy)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]-N'-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpteridin-6-yl]butanediamide has a molecular weight of 968.72 g/mol, XLogP of 4.85, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-bromophenoxy)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]-N'-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpteridin-6-yl]butanediamide is sourced from PubChem (CID 87953014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).