5-bromo-2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(2-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine

C27H33BrN6O — CID 59758082

IUPAC5-bromo-2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(2-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine
SMILESBrc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1ccc(CCN2CCCCC2)cc1
InChIInChI=1S/C27H33BrN6O/c28-25-20-29-27(31-23-8-10-24(11-9-23)34-16-18-35-19-17-34)32-26(25)30-22-6-4-21(5-7-22)12-15-33-13-2-1-3-14-33/h4-11,20H,1-3,12-19H2,(H2,29,30,31,32)
InChIKeyQQCSSSPNQZBEAP-UHFFFAOYSA-N
MW537.51 g/mol
LogP5.59
Rot. Bonds8

About 5-bromo-2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(2-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine

5-bromo-2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(2-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 59758082) has the molecular formula C27H33BrN6O and a molecular weight of 537.51 g/mol. Its IUPAC name is 5-bromo-2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(2-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(2-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID59758082
Molecular FormulaC27H33BrN6O
Molecular Weight537.51 g/mol
Exact Mass536.19
IUPAC Name5-bromo-2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(2-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine
SMILESBrc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1ccc(CCN2CCCCC2)cc1
InChIInChI=1S/C27H33BrN6O/c28-25-20-29-27(31-23-8-10-24(11-9-23)34-16-18-35-19-17-34)32-26(25)30-22-6-4-21(5-7-22)12-15-33-13-2-1-3-14-33/h4-11,20H,1-3,12-19H2,(H2,29,30,31,32)
InChIKeyQQCSSSPNQZBEAP-UHFFFAOYSA-N
XLogP5.59
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.51
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(2-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(2-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine (CID 59758082) is 5-bromo-2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(2-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(2-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(2-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine is Brc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1ccc(CCN2CCCCC2)cc1.
What is the InChIKey of 5-bromo-2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(2-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is QQCSSSPNQZBEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN6O/c28-25-20-29-27(31-23-8-10-24(11-9-23)34-16-18-35-19-17-34)32-26(25)30-22-6-4-21(5-7-22)12-15-33-13-2-1-3-14-33/h4-11,20H,1-3,12-19H2,(H2,29,30,31,32).
What are the key properties of 5-bromo-2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(2-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine?
5-bromo-2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(2-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 537.51 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(2-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59758082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).