tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl]carbamic acid;4-[[2-(4-cyanoanilino)-6-(pyrazine-2-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile

C59H55N15O6 — CID 175827189

IUPACtert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl]carbamic acid;4-[[2-(4-cyanoanilino)-6-(pyrazine-2-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(C(=O)[C@H](C)N(C(=O)O)C(C)(C)C)CC2.Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(C(=O)c1cnccn1)CC2
InChIInChI=1S/C31H33N7O4.C28H22N8O2/c1-18-13-22(16-33)14-19(2)26(18)42-27-24-17-37(28(39)20(3)38(30(40)41)31(4,5)6)12-11-25(24)35-29(36-27)34-23-9-7-21(15-32)8-10-23;1-17-11-20(14-30)12-18(2)25(17)38-26-22-16-36(27(37)24-15-31-8-9-32-24)10-7-23(22)34-28(35-26)33-21-5-3-19(13-29)4-6-21/h7-10,13-14,20H,11-12,17H2,1-6H3,(H,40,41)(H,34,35,36);3-6,8-9,11-12,15H,7,10,16H2,1-2H3,(H,33,34,35)/t20-;/m0./s1
InChIKeyOSBZMYLFDLZUCM-BDQAORGHSA-N
MW1070.19 g/mol
LogP9.79
Rot. Bonds11

About tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl]carbamic acid;4-[[2-(4-cyanoanilino)-6-(pyrazine-2-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile

tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl]carbamic acid;4-[[2-(4-cyanoanilino)-6-(pyrazine-2-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile (PubChem CID 175827189) has the molecular formula C59H55N15O6 and a molecular weight of 1070.19 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl]carbamic acid;4-[[2-(4-cyanoanilino)-6-(pyrazine-2-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl]carbamic acid;4-[[2-(4-cyanoanilino)-6-(pyrazine-2-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
PubChem CID175827189
Molecular FormulaC59H55N15O6
Molecular Weight1070.19 g/mol
Exact Mass1069.45
IUPAC Nametert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl]carbamic acid;4-[[2-(4-cyanoanilino)-6-(pyrazine-2-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(C(=O)[C@H](C)N(C(=O)O)C(C)(C)C)CC2.Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(C(=O)c1cnccn1)CC2
InChIInChI=1S/C31H33N7O4.C28H22N8O2/c1-18-13-22(16-33)14-19(2)26(18)42-27-24-17-37(28(39)20(3)38(30(40)41)31(4,5)6)12-11-25(24)35-29(36-27)34-23-9-7-21(15-32)8-10-23;1-17-11-20(14-30)12-18(2)25(17)38-26-22-16-36(27(37)24-15-31-8-9-32-24)10-7-23(22)34-28(35-26)33-21-5-3-19(13-29)4-6-21/h7-10,13-14,20H,11-12,17H2,1-6H3,(H,40,41)(H,34,35,36);3-6,8-9,11-12,15H,7,10,16H2,1-2H3,(H,33,34,35)/t20-;/m0./s1
InChIKeyOSBZMYLFDLZUCM-BDQAORGHSA-N
XLogP9.79
TPSA296.18 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.19
LogP ≤ 59.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl]carbamic acid;4-[[2-(4-cyanoanilino)-6-(pyrazine-2-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl]carbamic acid;4-[[2-(4-cyanoanilino)-6-(pyrazine-2-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile?
The IUPAC name of tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl]carbamic acid;4-[[2-(4-cyanoanilino)-6-(pyrazine-2-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile (CID 175827189) is tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl]carbamic acid;4-[[2-(4-cyanoanilino)-6-(pyrazine-2-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl]carbamic acid;4-[[2-(4-cyanoanilino)-6-(pyrazine-2-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl]carbamic acid;4-[[2-(4-cyanoanilino)-6-(pyrazine-2-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(C(=O)[C@H](C)N(C(=O)O)C(C)(C)C)CC2.Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(C(=O)c1cnccn1)CC2.
What is the InChIKey of tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl]carbamic acid;4-[[2-(4-cyanoanilino)-6-(pyrazine-2-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile?
The InChIKey is OSBZMYLFDLZUCM-BDQAORGHSA-N. The full InChI is InChI=1S/C31H33N7O4.C28H22N8O2/c1-18-13-22(16-33)14-19(2)26(18)42-27-24-17-37(28(39)20(3)38(30(40)41)31(4,5)6)12-11-25(24)35-29(36-27)34-23-9-7-21(15-32)8-10-23;1-17-11-20(14-30)12-18(2)25(17)38-26-22-16-36(27(37)24-15-31-8-9-32-24)10-7-23(22)34-28(35-26)33-21-5-3-19(13-29)4-6-21/h7-10,13-14,20H,11-12,17H2,1-6H3,(H,40,41)(H,34,35,36);3-6,8-9,11-12,15H,7,10,16H2,1-2H3,(H,33,34,35)/t20-;/m0./s1.
What are the key properties of tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl]carbamic acid;4-[[2-(4-cyanoanilino)-6-(pyrazine-2-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile?
tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl]carbamic acid;4-[[2-(4-cyanoanilino)-6-(pyrazine-2-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile has a molecular weight of 1070.19 g/mol, XLogP of 9.79, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl]carbamic acid;4-[[2-(4-cyanoanilino)-6-(pyrazine-2-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 175827189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).