5-acetyl-2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidin-6-one;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-5-pyrimidin-2-ylanilino)pyrimidin-5-yl]ethanone

C66H75FN22O4 — CID 161438116

IUPAC5-acetyl-2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidin-6-one;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-5-pyrimidin-2-ylanilino)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(Nc2cccc(-c3ncccn3)c2)nc(N[C@@H]2CCCC[C@@H]2N)[nH]c1=O.CC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(C)cc(-c2ncccn2)c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(F)cc(-c2ncccn2)c1
InChIInChI=1S/C23H27N7O.C22H25N7O2.C21H23FN8O/c1-14-10-16(21-25-8-5-9-26-21)12-17(11-14)28-22-18(15(2)31)13-27-23(30-22)29-20-7-4-3-6-19(20)24;1-13(30)18-20(26-15-7-4-6-14(12-15)19-24-10-5-11-25-19)28-22(29-21(18)31)27-17-9-3-2-8-16(17)23;22-13-8-12(19-25-6-3-7-26-19)9-14(10-13)28-20-15(18(24)31)11-27-21(30-20)29-17-5-2-1-4-16(17)23/h5,8-13,19-20H,3-4,6-7,24H2,1-2H3,(H2,27,28,29,30);4-7,10-12,16-17H,2-3,8-9,23H2,1H3,(H3,26,27,28,29,31);3,6-11,16-17H,1-2,4-5,23H2,(H2,24,31)(H2,27,28,29,30)/t19-,20+;2*16-,17+/m000/s1
InChIKeyVYXMMHSYTVDMCH-QBCUUUAASA-N
MW1259.47 g/mol
LogP9.32
Rot. Bonds18

About 5-acetyl-2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidin-6-one;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-5-pyrimidin-2-ylanilino)pyrimidin-5-yl]ethanone

5-acetyl-2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidin-6-one;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-5-pyrimidin-2-ylanilino)pyrimidin-5-yl]ethanone (PubChem CID 161438116) has the molecular formula C66H75FN22O4 and a molecular weight of 1259.47 g/mol. Its IUPAC name is 5-acetyl-2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidin-6-one;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-5-pyrimidin-2-ylanilino)pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name5-acetyl-2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidin-6-one;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-5-pyrimidin-2-ylanilino)pyrimidin-5-yl]ethanone
PubChem CID161438116
Molecular FormulaC66H75FN22O4
Molecular Weight1259.47 g/mol
Exact Mass1258.63
IUPAC Name5-acetyl-2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidin-6-one;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-5-pyrimidin-2-ylanilino)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(Nc2cccc(-c3ncccn3)c2)nc(N[C@@H]2CCCC[C@@H]2N)[nH]c1=O.CC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(C)cc(-c2ncccn2)c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(F)cc(-c2ncccn2)c1
InChIInChI=1S/C23H27N7O.C22H25N7O2.C21H23FN8O/c1-14-10-16(21-25-8-5-9-26-21)12-17(11-14)28-22-18(15(2)31)13-27-23(30-22)29-20-7-4-3-6-19(20)24;1-13(30)18-20(26-15-7-4-6-14(12-15)19-24-10-5-11-25-19)28-22(29-21(18)31)27-17-9-3-2-8-16(17)23;22-13-8-12(19-25-6-3-7-26-19)9-14(10-13)28-20-15(18(24)31)11-27-21(30-20)29-17-5-2-1-4-16(17)23/h5,8-13,19-20H,3-4,6-7,24H2,1-2H3,(H2,27,28,29,30);4-7,10-12,16-17H,2-3,8-9,23H2,1H3,(H3,26,27,28,29,31);3,6-11,16-17H,1-2,4-5,23H2,(H2,24,31)(H2,27,28,29,30)/t19-,20+;2*16-,17+/m000/s1
InChIKeyVYXMMHSYTVDMCH-QBCUUUAASA-N
XLogP9.32
TPSA402.12 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001259.47
LogP ≤ 59.32
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1024

Analyze 5-acetyl-2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidin-6-one;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-5-pyrimidin-2-ylanilino)pyrimidin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidin-6-one;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-5-pyrimidin-2-ylanilino)pyrimidin-5-yl]ethanone?
The IUPAC name of 5-acetyl-2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidin-6-one;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-5-pyrimidin-2-ylanilino)pyrimidin-5-yl]ethanone (CID 161438116) is 5-acetyl-2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidin-6-one;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-5-pyrimidin-2-ylanilino)pyrimidin-5-yl]ethanone.
What is the SMILES notation for 5-acetyl-2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidin-6-one;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-5-pyrimidin-2-ylanilino)pyrimidin-5-yl]ethanone?
The canonical SMILES for 5-acetyl-2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidin-6-one;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-5-pyrimidin-2-ylanilino)pyrimidin-5-yl]ethanone is CC(=O)c1c(Nc2cccc(-c3ncccn3)c2)nc(N[C@@H]2CCCC[C@@H]2N)[nH]c1=O.CC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(C)cc(-c2ncccn2)c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(F)cc(-c2ncccn2)c1.
What is the InChIKey of 5-acetyl-2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidin-6-one;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-5-pyrimidin-2-ylanilino)pyrimidin-5-yl]ethanone?
The InChIKey is VYXMMHSYTVDMCH-QBCUUUAASA-N. The full InChI is InChI=1S/C23H27N7O.C22H25N7O2.C21H23FN8O/c1-14-10-16(21-25-8-5-9-26-21)12-17(11-14)28-22-18(15(2)31)13-27-23(30-22)29-20-7-4-3-6-19(20)24;1-13(30)18-20(26-15-7-4-6-14(12-15)19-24-10-5-11-25-19)28-22(29-21(18)31)27-17-9-3-2-8-16(17)23;22-13-8-12(19-25-6-3-7-26-19)9-14(10-13)28-20-15(18(24)31)11-27-21(30-20)29-17-5-2-1-4-16(17)23/h5,8-13,19-20H,3-4,6-7,24H2,1-2H3,(H2,27,28,29,30);4-7,10-12,16-17H,2-3,8-9,23H2,1H3,(H3,26,27,28,29,31);3,6-11,16-17H,1-2,4-5,23H2,(H2,24,31)(H2,27,28,29,30)/t19-,20+;2*16-,17+/m000/s1.
What are the key properties of 5-acetyl-2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidin-6-one;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-5-pyrimidin-2-ylanilino)pyrimidin-5-yl]ethanone?
5-acetyl-2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidin-6-one;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-5-pyrimidin-2-ylanilino)pyrimidin-5-yl]ethanone has a molecular weight of 1259.47 g/mol, XLogP of 9.32, 18 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidin-6-one;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-5-pyrimidin-2-ylanilino)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 161438116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).