4-N-(3-bromophenyl)-6-[(2,4-dichlorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C19H14BrCl2N5 — CID 3008956

IUPAC4-N-(3-bromophenyl)-6-[(2,4-dichlorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESNc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc(Cl)cc3Cl)[nH]c2n1
InChIInChI=1S/C19H14BrCl2N5/c20-11-2-1-3-13(7-11)24-17-15-9-14(25-18(15)27-19(23)26-17)6-10-4-5-12(21)8-16(10)22/h1-5,7-9H,6H2,(H4,23,24,25,26,27)
InChIKeyKKIBGZAKMLYCDQ-UHFFFAOYSA-N
MW463.17 g/mol
LogP5.94
Rot. Bonds4

About 4-N-(3-bromophenyl)-6-[(2,4-dichlorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(3-bromophenyl)-6-[(2,4-dichlorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 3008956) has the molecular formula C19H14BrCl2N5 and a molecular weight of 463.17 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-[(2,4-dichlorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-[(2,4-dichlorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID3008956
Molecular FormulaC19H14BrCl2N5
Molecular Weight463.17 g/mol
Exact Mass460.98
IUPAC Name4-N-(3-bromophenyl)-6-[(2,4-dichlorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESNc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc(Cl)cc3Cl)[nH]c2n1
InChIInChI=1S/C19H14BrCl2N5/c20-11-2-1-3-13(7-11)24-17-15-9-14(25-18(15)27-19(23)26-17)6-10-4-5-12(21)8-16(10)22/h1-5,7-9H,6H2,(H4,23,24,25,26,27)
InChIKeyKKIBGZAKMLYCDQ-UHFFFAOYSA-N
XLogP5.94
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.17
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-[(2,4-dichlorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-[(2,4-dichlorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 3008956) is 4-N-(3-bromophenyl)-6-[(2,4-dichlorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-[(2,4-dichlorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-[(2,4-dichlorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc(Cl)cc3Cl)[nH]c2n1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-[(2,4-dichlorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is KKIBGZAKMLYCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrCl2N5/c20-11-2-1-3-13(7-11)24-17-15-9-14(25-18(15)27-19(23)26-17)6-10-4-5-12(21)8-16(10)22/h1-5,7-9H,6H2,(H4,23,24,25,26,27).
What are the key properties of 4-N-(3-bromophenyl)-6-[(2,4-dichlorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-(3-bromophenyl)-6-[(2,4-dichlorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 463.17 g/mol, XLogP of 5.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-[(2,4-dichlorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 3008956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).