bromoethane;5-chloro-2-N-[2-cyclopropyloxy-4-(1-ethylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

C56H77BrCl2N14O6S2 — CID 157370345

IUPACbromoethane;5-chloro-2-N-[2-cyclopropyloxy-4-(1-ethylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCCBr.CCN1CCC(c2cc(OC3CC3)c(Nc3ncc(Cl)c(Nc4cn(C)nc4S(=O)(=O)C(C)C)n3)cc2C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCNCC1
InChIInChI=1S/C28H38ClN7O3S.C26H34ClN7O3S.C2H5Br/c1-6-36-11-9-19(10-12-36)21-14-25(39-20-7-8-20)23(13-18(21)4)32-28-30-15-22(29)26(33-28)31-24-16-35(5)34-27(24)40(37,38)17(2)3;1-15(2)38(35,36)25-22(14-34(4)33-25)30-24-20(27)13-29-26(32-24)31-21-11-16(3)19(17-7-9-28-10-8-17)12-23(21)37-18-5-6-18;1-2-3/h13-17,19-20H,6-12H2,1-5H3,(H2,30,31,32,33);11-15,17-18,28H,5-10H2,1-4H3,(H2,29,30,31,32);2H2,1H3
InChIKeyBJRMPAXJDWWFFV-UHFFFAOYSA-N
MW1257.27 g/mol
LogP11.83
Rot. Bonds19

About bromoethane;5-chloro-2-N-[2-cyclopropyloxy-4-(1-ethylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

bromoethane;5-chloro-2-N-[2-cyclopropyloxy-4-(1-ethylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 157370345) has the molecular formula C56H77BrCl2N14O6S2 and a molecular weight of 1257.27 g/mol. Its IUPAC name is bromoethane;5-chloro-2-N-[2-cyclopropyloxy-4-(1-ethylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Namebromoethane;5-chloro-2-N-[2-cyclopropyloxy-4-(1-ethylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
PubChem CID157370345
Molecular FormulaC56H77BrCl2N14O6S2
Molecular Weight1257.27 g/mol
Exact Mass1254.42
IUPAC Namebromoethane;5-chloro-2-N-[2-cyclopropyloxy-4-(1-ethylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCCBr.CCN1CCC(c2cc(OC3CC3)c(Nc3ncc(Cl)c(Nc4cn(C)nc4S(=O)(=O)C(C)C)n3)cc2C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCNCC1
InChIInChI=1S/C28H38ClN7O3S.C26H34ClN7O3S.C2H5Br/c1-6-36-11-9-19(10-12-36)21-14-25(39-20-7-8-20)23(13-18(21)4)32-28-30-15-22(29)26(33-28)31-24-16-35(5)34-27(24)40(37,38)17(2)3;1-15(2)38(35,36)25-22(14-34(4)33-25)30-24-20(27)13-29-26(32-24)31-21-11-16(3)19(17-7-9-28-10-8-17)12-23(21)37-18-5-6-18;1-2-3/h13-17,19-20H,6-12H2,1-5H3,(H2,30,31,32,33);11-15,17-18,28H,5-10H2,1-4H3,(H2,29,30,31,32);2H2,1H3
InChIKeyBJRMPAXJDWWFFV-UHFFFAOYSA-N
XLogP11.83
TPSA237.33 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.27
LogP ≤ 511.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze bromoethane;5-chloro-2-N-[2-cyclopropyloxy-4-(1-ethylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of bromoethane;5-chloro-2-N-[2-cyclopropyloxy-4-(1-ethylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of bromoethane;5-chloro-2-N-[2-cyclopropyloxy-4-(1-ethylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 157370345) is bromoethane;5-chloro-2-N-[2-cyclopropyloxy-4-(1-ethylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for bromoethane;5-chloro-2-N-[2-cyclopropyloxy-4-(1-ethylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for bromoethane;5-chloro-2-N-[2-cyclopropyloxy-4-(1-ethylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is CCBr.CCN1CCC(c2cc(OC3CC3)c(Nc3ncc(Cl)c(Nc4cn(C)nc4S(=O)(=O)C(C)C)n3)cc2C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCNCC1.
What is the InChIKey of bromoethane;5-chloro-2-N-[2-cyclopropyloxy-4-(1-ethylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is BJRMPAXJDWWFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN7O3S.C26H34ClN7O3S.C2H5Br/c1-6-36-11-9-19(10-12-36)21-14-25(39-20-7-8-20)23(13-18(21)4)32-28-30-15-22(29)26(33-28)31-24-16-35(5)34-27(24)40(37,38)17(2)3;1-15(2)38(35,36)25-22(14-34(4)33-25)30-24-20(27)13-29-26(32-24)31-21-11-16(3)19(17-7-9-28-10-8-17)12-23(21)37-18-5-6-18;1-2-3/h13-17,19-20H,6-12H2,1-5H3,(H2,30,31,32,33);11-15,17-18,28H,5-10H2,1-4H3,(H2,29,30,31,32);2H2,1H3.
What are the key properties of bromoethane;5-chloro-2-N-[2-cyclopropyloxy-4-(1-ethylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
bromoethane;5-chloro-2-N-[2-cyclopropyloxy-4-(1-ethylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 1257.27 g/mol, XLogP of 11.83, 19 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bromoethane;5-chloro-2-N-[2-cyclopropyloxy-4-(1-ethylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 157370345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).