2,3-bis(4-chlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-N'-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]butanediamide

C45H50Cl2N12O5 — CID 87952584

IUPAC2,3-bis(4-chlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-N'-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]butanediamide
SMILESCc1nc(N2CCC(N(C)C)CC2)nc2ccc(NC(=O)C(Oc3ccc(Cl)cc3)C(Oc3ccc(Cl)cc3)C(=O)Nc3ccc4nc(N5CCN(CCO)CC5)nc(C)c4n3)nc12
InChIInChI=1S/C45H50Cl2N12O5/c1-27-38-34(50-44(48-27)58-19-17-31(18-20-58)56(3)4)13-15-36(52-38)54-42(61)40(63-32-9-5-29(46)6-10-32)41(64-33-11-7-30(47)8-12-33)43(62)55-37-16-14-35-39(53-37)28(2)49-45(51-35)59-23-21-57(22-24-59)25-26-60/h5-16,31,40-41,60H,17-26H2,1-4H3,(H,52,54,61)(H,53,55,62)
InChIKeyZQYYZDIOCTWCOM-UHFFFAOYSA-N
MW909.88 g/mol
LogP5.40
Rot. Bonds14

About 2,3-bis(4-chlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-N'-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]butanediamide

2,3-bis(4-chlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-N'-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]butanediamide (PubChem CID 87952584) has the molecular formula C45H50Cl2N12O5 and a molecular weight of 909.88 g/mol. Its IUPAC name is 2,3-bis(4-chlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-N'-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]butanediamide.

Molecular Properties

Compound Name2,3-bis(4-chlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-N'-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]butanediamide
PubChem CID87952584
Molecular FormulaC45H50Cl2N12O5
Molecular Weight909.88 g/mol
Exact Mass908.34
IUPAC Name2,3-bis(4-chlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-N'-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]butanediamide
SMILESCc1nc(N2CCC(N(C)C)CC2)nc2ccc(NC(=O)C(Oc3ccc(Cl)cc3)C(Oc3ccc(Cl)cc3)C(=O)Nc3ccc4nc(N5CCN(CCO)CC5)nc(C)c4n3)nc12
InChIInChI=1S/C45H50Cl2N12O5/c1-27-38-34(50-44(48-27)58-19-17-31(18-20-58)56(3)4)13-15-36(52-38)54-42(61)40(63-32-9-5-29(46)6-10-32)41(64-33-11-7-30(47)8-12-33)43(62)55-37-16-14-35-39(53-37)28(2)49-45(51-35)59-23-21-57(22-24-59)25-26-60/h5-16,31,40-41,60H,17-26H2,1-4H3,(H,52,54,61)(H,53,55,62)
InChIKeyZQYYZDIOCTWCOM-UHFFFAOYSA-N
XLogP5.40
TPSA187.19 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.88
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 2,3-bis(4-chlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-N'-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-chlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-N'-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]butanediamide?
The IUPAC name of 2,3-bis(4-chlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-N'-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]butanediamide (CID 87952584) is 2,3-bis(4-chlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-N'-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]butanediamide.
What is the SMILES notation for 2,3-bis(4-chlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-N'-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]butanediamide?
The canonical SMILES for 2,3-bis(4-chlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-N'-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]butanediamide is Cc1nc(N2CCC(N(C)C)CC2)nc2ccc(NC(=O)C(Oc3ccc(Cl)cc3)C(Oc3ccc(Cl)cc3)C(=O)Nc3ccc4nc(N5CCN(CCO)CC5)nc(C)c4n3)nc12.
What is the InChIKey of 2,3-bis(4-chlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-N'-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]butanediamide?
The InChIKey is ZQYYZDIOCTWCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50Cl2N12O5/c1-27-38-34(50-44(48-27)58-19-17-31(18-20-58)56(3)4)13-15-36(52-38)54-42(61)40(63-32-9-5-29(46)6-10-32)41(64-33-11-7-30(47)8-12-33)43(62)55-37-16-14-35-39(53-37)28(2)49-45(51-35)59-23-21-57(22-24-59)25-26-60/h5-16,31,40-41,60H,17-26H2,1-4H3,(H,52,54,61)(H,53,55,62).
What are the key properties of 2,3-bis(4-chlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-N'-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]butanediamide?
2,3-bis(4-chlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-N'-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]butanediamide has a molecular weight of 909.88 g/mol, XLogP of 5.40, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-chlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]-N'-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]butanediamide is sourced from PubChem (CID 87952584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).