2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-1-ol;bis(5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine

C63H68BrN17O2S — CID 157220695

IUPAC2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-1-ol;bis(5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine
SMILESC#Cc1cc(Cc2cnc(C)nc2N)c(C(=C)C)cn1.C#Cc1cc(Cc2cnc(C)nc2N)c(C(=C)C)cn1.C#Cc1cc(Sc2cnc(C)nc2N)c(C(=C)C)cn1.CCC(CO)Nc1ncc(Oc2cc(Br)ncc2C(C)C)c(N)n1
InChIInChI=1S/C16H22BrN5O2.2C16H16N4.C15H14N4S/c1-4-10(8-23)21-16-20-7-13(15(18)22-16)24-12-5-14(17)19-6-11(12)9(2)3;2*1-5-14-7-12(15(9-19-14)10(2)3)6-13-8-18-11(4)20-16(13)17;1-5-11-6-13(12(7-18-11)9(2)3)20-14-8-17-10(4)19-15(14)16/h5-7,9-10,23H,4,8H2,1-3H3,(H3,18,20,21,22);2*1,7-9H,2,6H2,3-4H3,(H2,17,18,20);1,6-8H,2H2,3-4H3,(H2,16,17,19)
InChIKeyASYMHCXHLWNTOF-UHFFFAOYSA-N
MW1207.32 g/mol
LogP10.98
Rot. Bonds16

About 2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-1-ol;bis(5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine

2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-1-ol;bis(5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine (PubChem CID 157220695) has the molecular formula C63H68BrN17O2S and a molecular weight of 1207.32 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-1-ol;bis(5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-1-ol;bis(5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine
PubChem CID157220695
Molecular FormulaC63H68BrN17O2S
Molecular Weight1207.32 g/mol
Exact Mass1205.46
IUPAC Name2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-1-ol;bis(5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine
SMILESC#Cc1cc(Cc2cnc(C)nc2N)c(C(=C)C)cn1.C#Cc1cc(Cc2cnc(C)nc2N)c(C(=C)C)cn1.C#Cc1cc(Sc2cnc(C)nc2N)c(C(=C)C)cn1.CCC(CO)Nc1ncc(Oc2cc(Br)ncc2C(C)C)c(N)n1
InChIInChI=1S/C16H22BrN5O2.2C16H16N4.C15H14N4S/c1-4-10(8-23)21-16-20-7-13(15(18)22-16)24-12-5-14(17)19-6-11(12)9(2)3;2*1-5-14-7-12(15(9-19-14)10(2)3)6-13-8-18-11(4)20-16(13)17;1-5-11-6-13(12(7-18-11)9(2)3)20-14-8-17-10(4)19-15(14)16/h5-7,9-10,23H,4,8H2,1-3H3,(H3,18,20,21,22);2*1,7-9H,2,6H2,3-4H3,(H2,17,18,20);1,6-8H,2H2,3-4H3,(H2,16,17,19)
InChIKeyASYMHCXHLWNTOF-UHFFFAOYSA-N
XLogP10.98
TPSA300.25 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001207.32
LogP ≤ 510.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-1-ol;bis(5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-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 2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-1-ol;bis(5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-1-ol;bis(5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine (CID 157220695) is 2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-1-ol;bis(5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-1-ol;bis(5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-1-ol;bis(5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine is C#Cc1cc(Cc2cnc(C)nc2N)c(C(=C)C)cn1.C#Cc1cc(Cc2cnc(C)nc2N)c(C(=C)C)cn1.C#Cc1cc(Sc2cnc(C)nc2N)c(C(=C)C)cn1.CCC(CO)Nc1ncc(Oc2cc(Br)ncc2C(C)C)c(N)n1.
What is the InChIKey of 2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-1-ol;bis(5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine?
The InChIKey is ASYMHCXHLWNTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN5O2.2C16H16N4.C15H14N4S/c1-4-10(8-23)21-16-20-7-13(15(18)22-16)24-12-5-14(17)19-6-11(12)9(2)3;2*1-5-14-7-12(15(9-19-14)10(2)3)6-13-8-18-11(4)20-16(13)17;1-5-11-6-13(12(7-18-11)9(2)3)20-14-8-17-10(4)19-15(14)16/h5-7,9-10,23H,4,8H2,1-3H3,(H3,18,20,21,22);2*1,7-9H,2,6H2,3-4H3,(H2,17,18,20);1,6-8H,2H2,3-4H3,(H2,16,17,19).
What are the key properties of 2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-1-ol;bis(5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine?
2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-1-ol;bis(5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine has a molecular weight of 1207.32 g/mol, XLogP of 10.98, 16 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-1-ol;bis(5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);5-[(2-ethynyl-5-prop-1-en-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 157220695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).