4-amino-N-[(3,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine

C38H42Cl3N11O2 — CID 68838473

IUPAC4-amino-N-[(3,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
SMILESNC1(C(=O)NCc2ccc(Cl)c(Cl)c2)CCN(c2ncnc3[nH]ccc23)CC1.NC1(COCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C19H20Cl2N6O.C19H22ClN5O/c20-14-2-1-12(9-15(14)21)10-24-18(28)19(22)4-7-27(8-5-19)17-13-3-6-23-16(13)25-11-26-17;20-15-3-1-14(2-4-15)11-26-12-19(21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-3,6,9,11H,4-5,7-8,10,22H2,(H,24,28)(H,23,25,26);1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)
InChIKeyULMAJXMTXQEDBS-UHFFFAOYSA-N
MW791.19 g/mol
LogP6.00
Rot. Bonds9

About 4-amino-N-[(3,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine

4-amino-N-[(3,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine (PubChem CID 68838473) has the molecular formula C38H42Cl3N11O2 and a molecular weight of 791.19 g/mol. Its IUPAC name is 4-amino-N-[(3,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine.

Molecular Properties

Compound Name4-amino-N-[(3,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
PubChem CID68838473
Molecular FormulaC38H42Cl3N11O2
Molecular Weight791.19 g/mol
Exact Mass789.26
IUPAC Name4-amino-N-[(3,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
SMILESNC1(C(=O)NCc2ccc(Cl)c(Cl)c2)CCN(c2ncnc3[nH]ccc23)CC1.NC1(COCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C19H20Cl2N6O.C19H22ClN5O/c20-14-2-1-12(9-15(14)21)10-24-18(28)19(22)4-7-27(8-5-19)17-13-3-6-23-16(13)25-11-26-17;20-15-3-1-14(2-4-15)11-26-12-19(21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-3,6,9,11H,4-5,7-8,10,22H2,(H,24,28)(H,23,25,26);1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)
InChIKeyULMAJXMTXQEDBS-UHFFFAOYSA-N
XLogP6.00
TPSA179.99 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.19
LogP ≤ 56.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 4-amino-N-[(3,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine 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 4-amino-N-[(3,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The IUPAC name of 4-amino-N-[(3,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine (CID 68838473) is 4-amino-N-[(3,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine.
What is the SMILES notation for 4-amino-N-[(3,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The canonical SMILES for 4-amino-N-[(3,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine is NC1(C(=O)NCc2ccc(Cl)c(Cl)c2)CCN(c2ncnc3[nH]ccc23)CC1.NC1(COCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-amino-N-[(3,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The InChIKey is ULMAJXMTXQEDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N6O.C19H22ClN5O/c20-14-2-1-12(9-15(14)21)10-24-18(28)19(22)4-7-27(8-5-19)17-13-3-6-23-16(13)25-11-26-17;20-15-3-1-14(2-4-15)11-26-12-19(21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-3,6,9,11H,4-5,7-8,10,22H2,(H,24,28)(H,23,25,26);1-5,8,13H,6-7,9-12,21H2,(H,22,23,24).
What are the key properties of 4-amino-N-[(3,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
4-amino-N-[(3,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine has a molecular weight of 791.19 g/mol, XLogP of 6.00, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine is sourced from PubChem (CID 68838473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).