N-[(2,6-dichlorophenyl)methyl]-N-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C25H25Cl2N5O — CID 171513350

IUPACN-[(2,6-dichlorophenyl)methyl]-N-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(Cc1c(Cl)cccc1Cl)c1ncnc2[nH]c(-c3ccc(CN4CCOCC4)cc3)cc12
InChIInChI=1S/C25H25Cl2N5O/c1-31(15-20-21(26)3-2-4-22(20)27)25-19-13-23(30-24(19)28-16-29-25)18-7-5-17(6-8-18)14-32-9-11-33-12-10-32/h2-8,13,16H,9-12,14-15H2,1H3,(H,28,29,30)
InChIKeyXXGYFZHRDDWXPU-UHFFFAOYSA-N
MW482.42 g/mol
LogP5.40
Rot. Bonds6

About N-[(2,6-dichlorophenyl)methyl]-N-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[(2,6-dichlorophenyl)methyl]-N-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 171513350) has the molecular formula C25H25Cl2N5O and a molecular weight of 482.42 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-N-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methyl]-N-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID171513350
Molecular FormulaC25H25Cl2N5O
Molecular Weight482.42 g/mol
Exact Mass481.14
IUPAC NameN-[(2,6-dichlorophenyl)methyl]-N-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(Cc1c(Cl)cccc1Cl)c1ncnc2[nH]c(-c3ccc(CN4CCOCC4)cc3)cc12
InChIInChI=1S/C25H25Cl2N5O/c1-31(15-20-21(26)3-2-4-22(20)27)25-19-13-23(30-24(19)28-16-29-25)18-7-5-17(6-8-18)14-32-9-11-33-12-10-32/h2-8,13,16H,9-12,14-15H2,1H3,(H,28,29,30)
InChIKeyXXGYFZHRDDWXPU-UHFFFAOYSA-N
XLogP5.40
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.42
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-N-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-N-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 171513350) is N-[(2,6-dichlorophenyl)methyl]-N-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-N-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-N-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(Cc1c(Cl)cccc1Cl)c1ncnc2[nH]c(-c3ccc(CN4CCOCC4)cc3)cc12.
What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-N-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XXGYFZHRDDWXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O/c1-31(15-20-21(26)3-2-4-22(20)27)25-19-13-23(30-24(19)28-16-29-25)18-7-5-17(6-8-18)14-32-9-11-33-12-10-32/h2-8,13,16H,9-12,14-15H2,1H3,(H,28,29,30).
What are the key properties of N-[(2,6-dichlorophenyl)methyl]-N-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(2,6-dichlorophenyl)methyl]-N-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 482.42 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methyl]-N-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 171513350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).