5-[2-[3-[3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]-2-N-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine

C38H38BrN13 — CID 142900365

IUPAC5-[2-[3-[3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]-2-N-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine
SMILESC#CCNc1nc(Nc2cccc(-c3ccn(CCc4cnc(Nc5ccc(CN6CC=CC6)cc5)nc4NCCc4cnc[nH]4)n3)c2)ncc1Br
InChIInChI=1S/C38H38BrN13/c1-2-15-41-36-33(39)24-44-38(49-36)47-31-7-5-6-28(21-31)34-14-20-52(50-34)19-13-29-22-43-37(48-35(29)42-16-12-32-23-40-26-45-32)46-30-10-8-27(9-11-30)25-51-17-3-4-18-51/h1,3-11,14,20-24,26H,12-13,15-19,25H2,(H,40,45)(H2,41,44,47,49)(H2,42,43,46,48)
InChIKeyCMQSRYFFWULLJK-UHFFFAOYSA-N
MW756.72 g/mol
LogP6.42
Rot. Bonds16

About 5-[2-[3-[3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]-2-N-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine

5-[2-[3-[3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]-2-N-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 142900365) has the molecular formula C38H38BrN13 and a molecular weight of 756.72 g/mol. Its IUPAC name is 5-[2-[3-[3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]-2-N-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[2-[3-[3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]-2-N-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine
PubChem CID142900365
Molecular FormulaC38H38BrN13
Molecular Weight756.72 g/mol
Exact Mass755.26
IUPAC Name5-[2-[3-[3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]-2-N-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine
SMILESC#CCNc1nc(Nc2cccc(-c3ccn(CCc4cnc(Nc5ccc(CN6CC=CC6)cc5)nc4NCCc4cnc[nH]4)n3)c2)ncc1Br
InChIInChI=1S/C38H38BrN13/c1-2-15-41-36-33(39)24-44-38(49-36)47-31-7-5-6-28(21-31)34-14-20-52(50-34)19-13-29-22-43-37(48-35(29)42-16-12-32-23-40-26-45-32)46-30-10-8-27(9-11-30)25-51-17-3-4-18-51/h1,3-11,14,20-24,26H,12-13,15-19,25H2,(H,40,45)(H2,41,44,47,49)(H2,42,43,46,48)
InChIKeyCMQSRYFFWULLJK-UHFFFAOYSA-N
XLogP6.42
TPSA149.42 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.72
LogP ≤ 56.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[2-[3-[3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]-2-N-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 10364570
5-ethyl-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-phenylpyrimidine-2,4-diamine
CID 141089686
[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]anilino]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanol
CID 142900396
5-bromo-2-N-(3-methylsulfanylphenyl)-4-N-prop-2-ynylpyrimidine-2,4-diamine
CID 58891355
CID 89198453
CID 89198453
1-[3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]phenyl]-3-(2-piperidin-1-ylethyl)urea
CID 142900468
CID 89198507
CID 89198507
2-N-[3-amino-5-(trifluoromethyl)phenyl]-5-bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine
CID 10003454
5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide
CID 59353216
3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]-N-butylbenzenesulfonamide
CID 58891056
4-[2-[[4-anilino-6-[4-[[[4-(3-anilinoanilino)-6-[2-(1H-imidazol-5-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol
CID 11457058
5-[[5-bromo-4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 10027202

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]-2-N-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[2-[3-[3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]-2-N-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine (CID 142900365) is 5-[2-[3-[3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]-2-N-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[2-[3-[3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]-2-N-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[2-[3-[3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]-2-N-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine is C#CCNc1nc(Nc2cccc(-c3ccn(CCc4cnc(Nc5ccc(CN6CC=CC6)cc5)nc4NCCc4cnc[nH]4)n3)c2)ncc1Br.
What is the InChIKey of 5-[2-[3-[3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]-2-N-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is CMQSRYFFWULLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38BrN13/c1-2-15-41-36-33(39)24-44-38(49-36)47-31-7-5-6-28(21-31)34-14-20-52(50-34)19-13-29-22-43-37(48-35(29)42-16-12-32-23-40-26-45-32)46-30-10-8-27(9-11-30)25-51-17-3-4-18-51/h1,3-11,14,20-24,26H,12-13,15-19,25H2,(H,40,45)(H2,41,44,47,49)(H2,42,43,46,48).
What are the key properties of 5-[2-[3-[3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]-2-N-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine?
5-[2-[3-[3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]-2-N-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 756.72 g/mol, XLogP of 6.42, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]-2-N-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 142900365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).