7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-4-(4-tert-butylnaphthalen-2-yl)-6-methylthieno[3,2-d]pyrimidine

C39H29N3S — CID 171578898

IUPAC7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-4-(4-tert-butylnaphthalen-2-yl)-6-methylthieno[3,2-d]pyrimidine
SMILESCc1sc2c(-c3cc(C(C)(C)C)c4ccccc4c3)ncnc2c1-c1cc2c3ccccc3n3c4ccccc4c(c1)c23
InChIInChI=1S/C39H29N3S/c1-22-34(24-18-29-27-13-7-9-15-32(27)42-33-16-10-8-14-28(33)30(19-24)37(29)42)36-38(43-22)35(40-21-41-36)25-17-23-11-5-6-12-26(23)31(20-25)39(2,3)4/h5-21H,1-4H3
InChIKeyMTBOSQHYPOTHJY-UHFFFAOYSA-N
MW571.75 g/mol
LogP10.93
Rot. Bonds2

About 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-4-(4-tert-butylnaphthalen-2-yl)-6-methylthieno[3,2-d]pyrimidine

7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-4-(4-tert-butylnaphthalen-2-yl)-6-methylthieno[3,2-d]pyrimidine (PubChem CID 171578898) has the molecular formula C39H29N3S and a molecular weight of 571.75 g/mol. Its IUPAC name is 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-4-(4-tert-butylnaphthalen-2-yl)-6-methylthieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-4-(4-tert-butylnaphthalen-2-yl)-6-methylthieno[3,2-d]pyrimidine
PubChem CID171578898
Molecular FormulaC39H29N3S
Molecular Weight571.75 g/mol
Exact Mass571.21
IUPAC Name7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-4-(4-tert-butylnaphthalen-2-yl)-6-methylthieno[3,2-d]pyrimidine
SMILESCc1sc2c(-c3cc(C(C)(C)C)c4ccccc4c3)ncnc2c1-c1cc2c3ccccc3n3c4ccccc4c(c1)c23
InChIInChI=1S/C39H29N3S/c1-22-34(24-18-29-27-13-7-9-15-32(27)42-33-16-10-8-14-28(33)30(19-24)37(29)42)36-38(43-22)35(40-21-41-36)25-17-23-11-5-6-12-26(23)31(20-25)39(2,3)4/h5-21H,1-4H3
InChIKeyMTBOSQHYPOTHJY-UHFFFAOYSA-N
XLogP10.93
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.75
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-4-(4-tert-butylnaphthalen-2-yl)-6-methylthieno[3,2-d]pyrimidine with MolForge

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Related Compounds

4-(4-tert-butylnaphthalen-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine
CID 163493015
4-(4-tert-butylnaphthalen-2-yl)-7-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 164783347
15-(4-tert-butylnaphthalen-2-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene
CID 171581251
4-(4-tert-butylnaphthalen-2-yl)-6-(1,1-dimethyl-1-benzosilol-5-yl)-7-methylthieno[3,2-d]pyrimidine
CID 176748895
4-(4-tert-butylnaphthalen-2-yl)-7-(3-fluoropropyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 176623383
4-(4-tert-butylnaphthalen-2-yl)-6-propan-2-ylthieno[3,2-d]pyrimidine
CID 153428560
4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(4-spiro[5.5]undecan-3-ylphenyl)thieno[3,2-d]pyrimidine
CID 163430215
4-(4-tert-butylnaphthalen-2-yl)benzo[g]pteridine
CID 156629468
4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile
CID 163364379
4-(4-tert-butylnaphthalen-2-yl)-2-deuterio-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine
CID 164932074
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine
CID 168852902
7-(4-tert-butylnaphthalen-2-yl)-2-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-3-methylthieno[2,3-c]pyridine
CID 172542957

Frequently Asked Questions

What is the IUPAC name of 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-4-(4-tert-butylnaphthalen-2-yl)-6-methylthieno[3,2-d]pyrimidine?
The IUPAC name of 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-4-(4-tert-butylnaphthalen-2-yl)-6-methylthieno[3,2-d]pyrimidine (CID 171578898) is 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-4-(4-tert-butylnaphthalen-2-yl)-6-methylthieno[3,2-d]pyrimidine.
What is the SMILES notation for 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-4-(4-tert-butylnaphthalen-2-yl)-6-methylthieno[3,2-d]pyrimidine?
The canonical SMILES for 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-4-(4-tert-butylnaphthalen-2-yl)-6-methylthieno[3,2-d]pyrimidine is Cc1sc2c(-c3cc(C(C)(C)C)c4ccccc4c3)ncnc2c1-c1cc2c3ccccc3n3c4ccccc4c(c1)c23.
What is the InChIKey of 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-4-(4-tert-butylnaphthalen-2-yl)-6-methylthieno[3,2-d]pyrimidine?
The InChIKey is MTBOSQHYPOTHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N3S/c1-22-34(24-18-29-27-13-7-9-15-32(27)42-33-16-10-8-14-28(33)30(19-24)37(29)42)36-38(43-22)35(40-21-41-36)25-17-23-11-5-6-12-26(23)31(20-25)39(2,3)4/h5-21H,1-4H3.
What are the key properties of 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-4-(4-tert-butylnaphthalen-2-yl)-6-methylthieno[3,2-d]pyrimidine?
7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-4-(4-tert-butylnaphthalen-2-yl)-6-methylthieno[3,2-d]pyrimidine has a molecular weight of 571.75 g/mol, XLogP of 10.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-4-(4-tert-butylnaphthalen-2-yl)-6-methylthieno[3,2-d]pyrimidine is sourced from PubChem (CID 171578898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).